Comparison of 2-Arylnaphtho[2,3-b]phospholes and 2-Arylbenzo[b]phospholes: Effects of 2-Aryl Groups and Fused Arene Moieties on Their Optical and Photophysical Properties.
Matano, Yoshihiro; Motegi, Yuta; Kawatsu, Shinsuke; Kimura, Yoshifumi; The Journal of organic chemistry 80 (2015) 5944–5950; doi:10.1021/acs.joc.5b00541

data_4030976
_publ_section_title
;
 Comparison of 2-Arylnaphtho[2,3-b]phospholes and
 2-Arylbenzo[b]phospholes: Effects of 2-Aryl Groups and Fused Arene
 Moieties on Their Optical and Photophysical Properties.
;
_journal_issue                   11
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5944
_journal_page_last               5950
_journal_paper_doi               10.1021/acs.joc.5b00541
_journal_volume                  80
_journal_year                    2015
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_space_group_name_H-M_alt        'P 1 21 1'
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_computing_data_collection
'Bruker Instrument Service V4.2.0 (Bruker AXS Inc., 2014)'
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_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_source                   'micro focus sealed tube'
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_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            'pale yellow'
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_exptl_crystal_description       column
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_exptl_crystal_size_min          0.090
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_refine_diff_density_min         -0.204
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;
 Flack x determined using 1053 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3004
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.341
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0329P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0741
_reflns_Friedel_coverage         0.641
_reflns_Friedel_fraction_full    0.781
_reflns_Friedel_fraction_max     0.781
_reflns_number_gt                2783
_reflns_number_total             3004
_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 4030976--4030977.cif.'
_cod_database_code               4030976
_shelx_estimated_absorpt_t_min   0.943
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_shelx_hkl_checksum              25951