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_2021054
_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_iupac          'C34 H30 Cl2 N2 O2'
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.2054(2)
_cell_length_b                   12.4456(2)
_cell_length_c                   16.8489(3)
_cell_measurement_reflns_used    17342
_cell_measurement_temperature    296
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      3.35
_cell_volume                     2769.10(8)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0394
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23298
_diffrn_reflns_theta_full        66.488
_diffrn_reflns_theta_max         66.488
_diffrn_reflns_theta_min         5.251
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_T_max  0.507
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Rigaku, 1995)
;
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.285
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0633P)^2^+0.3919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                1976
_reflns_number_total             2442
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ky3138sup1.cif
_cod_data_source_block           20130722_palered_block
_cod_original_cell_volume        2769.09(9)
_cod_database_code               2021054
_cod_database_fobs_code          2021054
_shelx_hkl_checksum              3350
_shelx_res_checksum              20576