Two polymorphs of 2,5-dichloro-3,6-bis(dibenzylamino)-<i>p</i>-hydroquinone with flexible dibenzylamino groups
Shin, In-Sub; Shimada, Yuta; Horiguchi-Babamoto, Emi; Matsumoto, Shinya; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618003595

data_2021053
_publ_section_title
;
 Two polymorphs of
 2,5-dichloro-3,6-bis(dibenzylamino)-<i>p</i>-hydroquinone with flexible
 dibenzylamino groups
;
_journal_coeditor_code           KY3138
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618003595
_journal_volume                  74
_journal_year                    2018
_chemical_formula_moiety         'C34 H30 Cl2 N2 O2'
_chemical_formula_sum            'C34 H30 Cl2 N2 O2'
_chemical_formula_weight         569.53
_chemical_name_common
;
2,5-Bis(dibenzylamino)-3,6-dichloro-<i>p</i>-hydroquinone
;
_chemical_name_systematic
;
2,5-Bis(dibenzylamino)-3,6-dichlorobenzene-1,4-diol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.7380(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   9.67404(18)
_cell_length_b                   10.9707(2)
_cell_length_c                   13.5552(3)
_cell_measurement_reflns_used    10981
_cell_measurement_temperature    296
_cell_measurement_theta_max      68.18
_cell_measurement_theta_min      3.27
_cell_volume                     1433.71(5)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2000)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2000)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2000)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2017) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2017)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12895
_diffrn_reflns_theta_full        66.447
_diffrn_reflns_theta_max         66.447
_diffrn_reflns_theta_min         5.194
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.304
_exptl_absorpt_correction_T_max  0.589
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Rigaku, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.230
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_refine_ls_number_reflns         2527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.3915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1245
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           20130730_colorless_block
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_shelx_res_checksum              9585