N-Methylated Diphenylguanidines: Conformations, Propeller-Type Molecular Chirality, and Construction of Water-Soluble Oligomers with Multilayered Aromatic Structures
Aya Tanatani; Kentaro Yamaguchi; Isao Azumaya; Ryuuta Fukutomi; Koichi Shudo; Hiroyuki Kagechika; Journal of the American Chemical Society 120 (1998) 6433–6442; doi:10.1021/ja9806534

data_4116754
_publ_section_title
;
 N-Methylated Diphenylguanidines: Conformations, Propeller-Type Molecular
 Chirality, and Construction of Water-Soluble Oligomers with Multilayered
 Aromatic Structures
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6433
_journal_page_last               6442
_journal_paper_doi               10.1021/ja9806534
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C17 H24 I N3 O'
_chemical_formula_weight         413.30
_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'
_audit_creation_date             'Wed Dec 24 16:15:13 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90.07(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.055(3)
_cell_length_b                   14.776(3)
_cell_length_c                   10.466(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      22.2
_cell_volume                     1864.3(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
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_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
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_diffrn_measurement_device       'Rigaku AFC5S'
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_diffrn_radiation_detector       'scintillation counter'
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_diffrn_standards_decay_%        -0.55
_diffrn_standards_interval_count 150
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_refine_ls_number_reflns         3107
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0651
_refine_ls_shift/esd_max         0.3820
_refine_ls_shift/esd_mean        0.0660
_refine_ls_structure_factor_coef F
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_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja9806534_08.cif
_cod_data_source_block           Compound_6_(+)-Crystal
_cod_original_cell_volume        1864.3(7)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C17 H24 I N3 O '
_cod_database_code               4116754