LMucko/crystallography-open-database huggingface dataset:
Phosphaniminate von Alkalimetallen: Die Kristallstrukturen von [KNPCy~3~]~4~, [KNPCy~3~]~4~·2OPCy~3~, [CsNPCy~3~]~4~·4OPCy~3~ und [Li~4~(NPPh~3~)(OSiMe~2~NPPh~3~)~3~(DME)]
Gröb, Thorsten; Chitsaz, Soheila; Harms, Klaus; Dehnicke, Kurt; Zeitschrift fuer Anorganische und Allgemeine Chemie 628 (2002) 473–479; doi:10.1002/1521-3749(200202)628:2<473::AID-ZAAC473>3.0.CO;2-Z

data_1100255
_publ_section_title
;
 Phosphaniminate von Alkalimetallen: Die Kristallstrukturen von
 [KNPCy~3~]~4~, [KNPCy~3~]~4~&#x00B7;2OPCy~3~, [CsNPCy~3~]~4~&#x00B7;4OPCy~3~
 und [Li~4~(NPPh~3~)(OSiMe~2~NPPh~3~)~3~(DME)]
;
_journal_coden_ASTM              ZAACAB
_journal_issue                   2
_journal_name_full
;
 Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              473
_journal_page_last               479
_journal_paper_doi
10.1002/1521-3749(200202)628:2<473::AID-ZAAC473>3.0.CO;2-Z
_journal_volume                  628
_journal_year                    2002
_chemical_formula_moiety         'C72 H132 K4 N4 P4'
_chemical_formula_sum            'C72 H132 K4 N4 P4'
_chemical_name_systematic
;
tetrakis(\m~3~-Tricyclohexylphosphoraneiminato)-tetra-potassium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                78.952(10)
_cell_angle_beta                 81.215(10)
_cell_angle_gamma                66.232(8)
_cell_formula_units_Z            2
_cell_length_a                   13.8983(10)
_cell_length_b                   14.0806(10)
_cell_length_c                   22.052(2)
_cell_volume                     3862.567
_diffrn_ambient_temperature      193
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       prism
_refine_ls_R_factor_gt           4.18
_refine_ls_wR_factor_gt          4.18
_cod_database_code               1100255
Phosphaniminate von Alkalimetallen: Die Kristallstrukturen von [KNPCy~3~]~4~, [KNPCy~3~]~4~·2OPCy~3~, [CsNPCy~3~]~4~·4OPCy~3~ und [Li~4~(NPPh~3~)(OSiMe~2~NPPh~3~)~3~(DME)]
Gröb, Thorsten; Chitsaz, Soheila; Harms, Klaus; Dehnicke, Kurt; Zeitschrift fuer Anorganische und Allgemeine Chemie 628 (2002) 473–479; doi:10.1002/1521-3749(200202)628:2<473::AID-ZAAC473>3.0.CO;2-Z

data_1100256
_publ_section_title
;
 Phosphaniminate von Alkalimetallen: Die Kristallstrukturen von
 [KNPCy~3~]~4~, [KNPCy~3~]~4~&#x00B7;2OPCy~3~, [CsNPCy~3~]~4~&#x00B7;4OPCy~3~
 und [Li~4~(NPPh~3~)(OSiMe~2~NPPh~3~)~3~(DME)]
;
_journal_coden_ASTM              ZAACAB
_journal_issue                   2
_journal_name_full
;
 Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              473
_journal_page_last               479
_journal_paper_doi
10.1002/1521-3749(200202)628:2<473::AID-ZAAC473>3.0.CO;2-Z
_journal_volume                  628
_journal_year                    2002
_chemical_formula_moiety         'C108 H198 K4 N4 O2 P6'
_chemical_formula_sum            'C108 H198 K4 N4 O2 P6'
_chemical_name_systematic
;
tetrakis(\m~3~-Tricyclohexylphosphoraneiminato)-bis(tricyclohexylphosphine oxi
de)-tetra-potassium
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.4359(18)
_cell_length_b                   20.4820(11)
_cell_length_c                   18.9377(8)
_cell_volume                     11417.655
_diffrn_ambient_temperature      193
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_description       irregular
_refine_ls_R_factor_gt           4.28
_refine_ls_wR_factor_gt          4.28
_cod_database_code               1100256
Phosphaniminate von Alkalimetallen: Die Kristallstrukturen von [KNPCy~3~]~4~, [KNPCy~3~]~4~·2OPCy~3~, [CsNPCy~3~]~4~·4OPCy~3~ und [Li~4~(NPPh~3~)(OSiMe~2~NPPh~3~)~3~(DME)]
Gröb, Thorsten; Chitsaz, Soheila; Harms, Klaus; Dehnicke, Kurt; Zeitschrift fuer Anorganische und Allgemeine Chemie 628 (2002) 473–479; doi:10.1002/1521-3749(200202)628:2<473::AID-ZAAC473>3.0.CO;2-Z

data_1100257
_publ_section_title
;
 Phosphaniminate von Alkalimetallen: Die Kristallstrukturen von
 [KNPCy~3~]~4~, [KNPCy~3~]~4~&#x00B7;2OPCy~3~, [CsNPCy~3~]~4~&#x00B7;4OPCy~3~
 und [Li~4~(NPPh~3~)(OSiMe~2~NPPh~3~)~3~(DME)]
;
_journal_coden_ASTM              ZAACAB
_journal_issue                   2
_journal_name_full
;
 Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              473
_journal_page_last               479
_journal_paper_doi
10.1002/1521-3749(200202)628:2<473::AID-ZAAC473>3.0.CO;2-Z
_journal_volume                  628
_journal_year                    2002
_chemical_formula_moiety         'C144 H264 Cs4 N4 O4 P8'
_chemical_formula_sum            'C144 H264 Cs4 N4 O4 P8'
_chemical_name_systematic
;
tetrakis(\m~3~-Tricyclohexylphosphoraneiminato)-tetrakis(tricyclohexylphosphin
e oxide)-tetra-cesium
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.8161(18)
_cell_length_b                   29.9021(17)
_cell_length_c                   18.837(2)
_cell_volume                     16231.125
_diffrn_ambient_temperature      193
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       prism
_refine_ls_R_factor_gt           5.86
_refine_ls_wR_factor_gt          5.86
_cod_database_code               1100257
Phosphaniminate von Alkalimetallen: Die Kristallstrukturen von [KNPCy~3~]~4~, [KNPCy~3~]~4~·2OPCy~3~, [CsNPCy~3~]~4~·4OPCy~3~ und [Li~4~(NPPh~3~)(OSiMe~2~NPPh~3~)~3~(DME)]
Gröb, Thorsten; Chitsaz, Soheila; Harms, Klaus; Dehnicke, Kurt; Zeitschrift fuer Anorganische und Allgemeine Chemie 628 (2002) 473–479; doi:10.1002/1521-3749(200202)628:2<473::AID-ZAAC473>3.0.CO;2-Z

data_1100258
_publ_section_title
;
 Phosphaniminate von Alkalimetallen: Die Kristallstrukturen von
 [KNPCy~3~]~4~, [KNPCy~3~]~4~&#x00B7;2OPCy~3~, [CsNPCy~3~]~4~&#x00B7;4OPCy~3~
 und [Li~4~(NPPh~3~)(OSiMe~2~NPPh~3~)~3~(DME)]
;
_journal_coden_ASTM              ZAACAB
_journal_issue                   2
_journal_name_full
;
 Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              473
_journal_page_last               479
_journal_paper_doi
10.1002/1521-3749(200202)628:2<473::AID-ZAAC473>3.0.CO;2-Z
_journal_volume                  628
_journal_year                    2002
_chemical_formula_moiety
;
C82 H88 Li4 N4 O5 P4 Si3,0.5(C4 H10 O2)
;
_chemical_formula_sum            'C84 H93 Li4 N4 O6 P4 Si3'
_chemical_name_systematic
;
(\m~3~-Triphenylphosphanimino)-tris(\m~3~-N-(triphenylphosphino)imino(dimethyl
)siloxy)-(dimethoxyethane-O)-tetra-lithium dimethoxyethane solvate
;
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   15.835(1)
_cell_length_b                   15.835(1)
_cell_length_c                   117.553(5)
_cell_volume                     25527.041
_diffrn_ambient_temperature      193
_exptl_crystal_density_diffrn    1.164
_refine_ls_R_factor_gt           4.95
_refine_ls_wR_factor_gt          4.95
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               1100258
Synthesis and evaluation of diazine containing bioisosteres of (‒)-ferruginine as ligands for nicotinic acetylcholine receptors
Gündisch, Daniela; Harms, Klaus; Schwarz, Simone; Seitz, Gunther; Stubbs, Milton T.; Wegge, Thomas; Bioorganic & Medicinal Chemistry 9 (2001) 2683–2691; doi:10.1016/s0968-0896(01)00188-2

data_1100259
_publ_section_title
;
 Synthesis and evaluation of diazine containing bioisosteres of
 (--)-ferruginine as ligands for nicotinic acetylcholine receptors
;
_journal_coden_ASTM              BMECEP
_journal_issue                   10
_journal_name_full               'Bioorganic & Medicinal Chemistry'
_journal_page_first              2683
_journal_page_last               2691
_journal_paper_doi               10.1016/s0968-0896(01)00188-2
_journal_volume                  9
_journal_year                    2001
_chemical_formula_moiety
;
C11 H14 N3 1+,C2 H1 O4 1-,C3 H8 O1
;
_chemical_formula_sum            'C16 H23 N3 O5'
_chemical_name_systematic
;
(1R)-2-(5-Pyrimidinyl)-8-azoniabicyclo(3.2.1)oct-2-ene oxalate 2-propanol solvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.246(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8874(7)
_cell_length_b                   11.2061(9)
_cell_length_c                   14.4504(12)
_cell_volume                     1674.382
_diffrn_ambient_temperature      193
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       plate
_exptl_crystal_preparation       butanone/2-propanol/n-hexane
_refine_ls_R_factor_gt           5.62
_refine_ls_wR_factor_gt          5.62
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1100259
Die Kristallstrukturen der Phosphanimin-Komplexe [NaI(HNPPh~3~)~3~] und [SrI~2~(HNPPh~3~)~2~(THF)~2~] sowie des Natrium-triphenylphosphaniminats [NaNPPh~3~]~6~
Gröb, Thorsten; Müller, Christoph; Massa, W.; Miekisch, Thomas; Seybert, Gert; Harms, Klaus; Dehnicke, Kurt; Zeitschrift fuer Anorganische und Allgemeine Chemie 627 (2001) 2191–2197; doi:10.1002/1521-3749(200109)627:9<2191::AID-ZAAC2191>3.0.CO;2-T

data_1100260
_publ_section_title
;
 Die Kristallstrukturen der Phosphanimin-Komplexe [NaI(HNPPh~3~)~3~]
 und [SrI~2~(HNPPh~3~)~2~(THF)~2~] sowie des Natrium-triphenylphosphaniminats
 [NaNPPh~3~]~6~
;
_journal_coden_ASTM              ZAACAB
_journal_issue                   9
_journal_name_full
;
 Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              2191
_journal_page_last               2197
_journal_paper_doi
10.1002/1521-3749(200109)627:9<2191::AID-ZAAC2191>3.0.CO;2-T
_journal_volume                  627
_journal_year                    2001
_chemical_formula_moiety
;
C54 H48 I1 N3 Na1 P3,0.5(C4 H8 O1)
;
_chemical_formula_sum            'C56 H52 I N3 Na O0.5 P3'
_chemical_name_systematic
;
Iodo-tris(triphenylphosphineimine)-sodium tetrahydrofuran solvate
;
_space_group_IT_number           165
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   15.3323(4)
_cell_length_b                   15.3323(4)
_cell_length_c                   25.4556(14)
_cell_volume                     5182.372
_diffrn_ambient_temperature      193
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       prism
_refine_ls_R_factor_gt           4.17
_refine_ls_wR_factor_gt          4.17
_cod_original_formula_sum        'C56 H52 I1 N3 Na1 O0.5 P3'
_cod_database_code               1100260
Die Kristallstrukturen der Phosphanimin-Komplexe [NaI(HNPPh~3~)~3~] und [SrI~2~(HNPPh~3~)~2~(THF)~2~] sowie des Natrium-triphenylphosphaniminats [NaNPPh~3~]~6~
Gröb, Thorsten; Müller, Christoph; Massa, W.; Miekisch, Thomas; Seybert, Gert; Harms, Klaus; Dehnicke, Kurt; Zeitschrift fuer Anorganische und Allgemeine Chemie 627 (2001) 2191–2197; doi:10.1002/1521-3749(200109)627:9<2191::AID-ZAAC2191>3.0.CO;2-T

data_1100261
_publ_section_title
;
 Die Kristallstrukturen der Phosphanimin-Komplexe [NaI(HNPPh~3~)~3~]
 und [SrI~2~(HNPPh~3~)~2~(THF)~2~] sowie des Natrium-triphenylphosphaniminats
 [NaNPPh~3~]~6~
;
_journal_coden_ASTM              ZAACAB
_journal_issue                   9
_journal_name_full
;
 Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              2191
_journal_page_last               2197
_journal_paper_doi
10.1002/1521-3749(200109)627:9<2191::AID-ZAAC2191>3.0.CO;2-T
_journal_volume                  627
_journal_year                    2001
_chemical_formula_moiety
;
C108 H90 N6 Na6 P6,C7 H8
;
_chemical_formula_sum            'C115 H98 N6 Na6 P6'
_chemical_name_systematic
;
hexakis((\m~3~-Triphenylphosphineiminato)-sodium) toluene solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                116.32(1)
_cell_angle_beta                 115.358(10)
_cell_angle_gamma                93.585(14)
_cell_formula_units_Z            1
_cell_length_a                   14.5708(10)
_cell_length_b                   14.8493(14)
_cell_length_c                   15.0272(10)
_cell_volume                     2502.369
_diffrn_ambient_temperature      213
_exptl_crystal_colour            yellow.
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       irregular
_refine_ls_R_factor_gt           5.2
_refine_ls_wR_factor_gt          5.2
_cod_database_code               1100261
Die Kristallstrukturen der Phosphanimin-Komplexe [NaI(HNPPh~3~)~3~] und [SrI~2~(HNPPh~3~)~2~(THF)~2~] sowie des Natrium-triphenylphosphaniminats [NaNPPh~3~]~6~
Gröb, Thorsten; Müller, Christoph; Massa, W.; Miekisch, Thomas; Seybert, Gert; Harms, Klaus; Dehnicke, Kurt; Zeitschrift fuer Anorganische und Allgemeine Chemie 627 (2001) 2191–2197; doi:10.1002/1521-3749(200109)627:9<2191::AID-ZAAC2191>3.0.CO;2-T

data_1100262
_publ_section_title
;
 Die Kristallstrukturen der Phosphanimin-Komplexe [NaI(HNPPh~3~)~3~]
 und [SrI~2~(HNPPh~3~)~2~(THF)~2~] sowie des Natrium-triphenylphosphaniminats
 [NaNPPh~3~]~6~
;
_journal_coden_ASTM              ZAACAB
_journal_issue                   9
_journal_name_full
;
 Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              2191
_journal_page_last               2197
_journal_paper_doi
10.1002/1521-3749(200109)627:9<2191::AID-ZAAC2191>3.0.CO;2-T
_journal_volume                  627
_journal_year                    2001
_chemical_formula_moiety
;
C44 H48 I2 N2 O2 P2 Sr1,2(C4 H8 O1)
;
_chemical_formula_sum            'C52 H64 I2 N2 O4 P2 Sr'
_chemical_name_systematic
;
trans-Di-iodo-bis(tetrahydrofuran)-bis(triphenylphosphineimine)-strontium tetr
ahydrofuran solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.130(8)
_cell_angle_beta                 96.310(8)
_cell_angle_gamma                111.985(8)
_cell_formula_units_Z            2
_cell_length_a                   10.4289(8)
_cell_length_b                   13.3744(10)
_cell_length_c                   20.9511(14)
_cell_volume                     2690.358
_diffrn_ambient_temperature      193
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_description       Prism
_exptl_crystal_preparation       THF
_refine_ls_R_factor_gt           3.1
_refine_ls_wR_factor_gt          3.1
_cod_original_formula_sum        'C52 H64 I2 N2 O4 P2 Sr1'
_cod_database_code               1100262
A vinylic α-carbamoyloxy boran with a carbenoid-type bonding situation
Kocienski, P.; Marsch, M.; Harms, K.; Boche, G.; Acta Crystallographica Section E 58 (2002) o336–o337; doi:10.1107/S1600536802003215

data_1100263
_publ_section_title
;
A vinylic \a-carbamoyloxy boran with a carbenoid-type bonding situation
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o336
_journal_page_last               o337
_journal_paper_doi               10.1107/S1600536802003215
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C25 H52 B1 N1 O3 Si1'
_chemical_formula_sum            'C25 H52 B N O3 Si'
_chemical_name_systematic
;
3,3-Diethyl-5-diisopropylamino-2-(2,4-dimethyl-3-(t-butyl-dimethylsilyloxy)-pe
ntyliden)-4-oxonia-3-borata-2,3-dihydrofuran
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.68(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.684(6)
_cell_length_b                   9.355(1)
_cell_length_c                   22.515(9)
_cell_volume                     3028.817
_diffrn_ambient_temperature      193
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    0.995
_exptl_crystal_description       needle
_refine_ls_R_factor_gt           5.89
_refine_ls_wR_factor_gt          5.89
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C25 H52 B1 N1 O3 Si1'
_cod_database_code               1100263
Syntheses, Absolute Configurations, and UV/Vis Spectroscopic Properties of New Chiral Tri- and Pentamethinium Streptocyanine Dyes with 4-Aminophenyl 4-Methylphenyl Sulfoxide Endgroups
Reichardt, Christian; Erfurt, Hans-Peter; Harms, Klaus; Schäfer, Gerhard; European Journal of Organic Chemistry 2002 (2002) 439–452; doi:10.1002/1099-0690(20022)2002:3<439::AID-EJOC439>3.0.CO;2-B

data_1100264
_publ_section_title
;
 Syntheses, Absolute Configurations, and UV/Vis Spectroscopic Properties
 of New Chiral Tri- and Pentamethinium Streptocyanine Dyes with
 4-Aminophenyl 4-Methylphenyl Sulfoxide Endgroups
;
_journal_coden_ASTM              EJOCFK
_journal_issue                   3
_journal_name_full               'European Journal of Organic Chemistry'
_journal_page_first              439
_journal_page_last               452
_journal_paper_doi
10.1002/1099-0690(20022)2002:3<439::AID-EJOC439>3.0.CO;2-B
_journal_volume                  2002
_journal_year                    2002
_chemical_formula_moiety         'C13 H13 N1 O1 S1'
_chemical_formula_sum            'C13 H13 N O S'
_chemical_melting_point          424.15
_chemical_name_systematic
;
(-)-(S)-4-Aminophenyl-4-methylphenylsulfoxide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.753(1)
_cell_length_b                   8.297(1)
_cell_length_c                   25.098(2)
_cell_volume                     1197.994
_diffrn_ambient_temperature      213
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       plate
_exptl_crystal_preparation       'acetone/petroleum ether(40-60)'
_refine_ls_R_factor_gt           4.79
_refine_ls_wR_factor_gt          4.79
_cod_original_formula_sum        'C13 H13 N1 O1 S1'
_cod_database_code               1100264
Syntheses, Absolute Configurations, and UV/Vis Spectroscopic Properties of New Chiral Tri- and Pentamethinium Streptocyanine Dyes with 4-Aminophenyl 4-Methylphenyl Sulfoxide Endgroups
Reichardt, Christian; Erfurt, Hans-Peter; Harms, Klaus; Schäfer, Gerhard; European Journal of Organic Chemistry 2002 (2002) 439–452; doi:10.1002/1099-0690(20022)2002:3<439::AID-EJOC439>3.0.CO;2-B

data_1100265
_publ_section_title
;
 Syntheses, Absolute Configurations, and UV/Vis Spectroscopic Properties
 of New Chiral Tri- and Pentamethinium Streptocyanine Dyes with
 4-Aminophenyl 4-Methylphenyl Sulfoxide Endgroups
;
_journal_coden_ASTM              EJOCFK
_journal_issue                   3
_journal_name_full               'European Journal of Organic Chemistry'
_journal_page_first              439
_journal_page_last               452
_journal_paper_doi
10.1002/1099-0690(20022)2002:3<439::AID-EJOC439>3.0.CO;2-B
_journal_volume                  2002
_journal_year                    2002
_chemical_formula_moiety         'C29 H27 N2 O2 S2 1+,Br1 1-,3(H2 O1)'
_chemical_formula_sum            'C29 H33 Br N2 O5 S2'
_chemical_melting_point          488.15
_chemical_name_systematic
;
(-)-(S,S)-1,3-bis(4-(4-Methylphenylsulfinyl)phenylamino)trimethinium bromide trihydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.40(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4024(4)
_cell_length_b                   16.4819(13)
_cell_length_c                   33.130(18)
_cell_volume                     2949.075
_diffrn_ambient_temperature      193
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       'narrow plate'
_exptl_crystal_preparation       'ethanol/petroleum ether(40-60)'
_refine_ls_R_factor_gt           4.78
_refine_ls_wR_factor_gt          4.78
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C29 H33 Br1 N2 O5 S2'
_cod_database_code               1100265
Syntheses, Absolute Configurations, and UV/Vis Spectroscopic Properties of New Chiral Tri- and Pentamethinium Streptocyanine Dyes with 4-Aminophenyl 4-Methylphenyl Sulfoxide Endgroups
Reichardt, Christian; Erfurt, Hans-Peter; Harms, Klaus; Schäfer, Gerhard; European Journal of Organic Chemistry 2002 (2002) 439–452; doi:10.1002/1099-0690(20022)2002:3<439::AID-EJOC439>3.0.CO;2-B

data_1100266
_publ_section_title
;
 Syntheses, Absolute Configurations, and UV/Vis Spectroscopic Properties
 of New Chiral Tri- and Pentamethinium Streptocyanine Dyes with
 4-Aminophenyl 4-Methylphenyl Sulfoxide Endgroups
;
_journal_coden_ASTM              EJOCFK
_journal_issue                   3
_journal_name_full               'European Journal of Organic Chemistry'
_journal_page_first              439
_journal_page_last               452
_journal_paper_doi
10.1002/1099-0690(20022)2002:3<439::AID-EJOC439>3.0.CO;2-B
_journal_volume                  2002
_journal_year                    2002
_chemical_formula_moiety         'C29 H26 N2 O2 S2'
_chemical_formula_sum            'C29 H26 N2 O2 S2'
_chemical_melting_point          368.15
_chemical_name_systematic
;
(-)-(S,S)-3-(4-(4-Methylphenylsulfinyl)phenylamino)propenal (4-(4-methylphenyl
sulfinyl)phenylimine)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.11(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9433(16)
_cell_length_b                   7.260(1)
_cell_length_c                   21.921(5)
_cell_volume                     1263.291
_diffrn_ambient_temperature      193
_exptl_crystal_colour            yellow.
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       'thin plate'
_refine_ls_R_factor_gt           5.67
_refine_ls_wR_factor_gt          5.67
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1100266