Mechanistic study on the crystal habit of 3,3′-diaminobenzidine in the presence of solvents and additives
Zhao, Jiawei; Wang, Na; Zhou, Lina; Wang, Ting; Huang, Xin; Wang, Ailian; Zhang, Longgui; Hao, Hongxun; CrystEngComm 27 (2025) 2204–2222; doi:10.1039/D4CE01237B

data_7250097
_publ_section_title
;
 Mechanistic study on the crystal habit of 3,3&#x2032;-diaminobenzidine in
 the presence of solvents and additives
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2204
_journal_page_last               2222
_journal_paper_doi               10.1039/D4CE01237B
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C6 H7 N2'
_chemical_formula_sum            'C6 H7 N2'
_chemical_formula_weight         107.136
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-02-18
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2025-02-24 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.69(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6385(19)
_cell_length_b                   7.4706(15)
_cell_length_c                   7.7536(16)
_cell_measurement_reflns_used    2504
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.395
_cell_measurement_theta_min      3.455
_cell_volume                     555.6(2)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9971
_diffrn_measurement_device_type  'rigaku R-axis rapid 2'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_Laue_measured_fraction_full 0.9980
_diffrn_reflns_Laue_measured_fraction_max 0.9971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5299
_diffrn_reflns_point_group_measured_fraction_full 0.9980
_diffrn_reflns_point_group_measured_fraction_max 0.9971
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_correction_T_min  0.9800
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             228.135
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.2813
_refine_diff_density_min         -0.3330
_refine_diff_density_rms         0.0821
_refine_ls_d_res_high            0.8255
_refine_ls_d_res_low             5.8937
_refine_ls_goodness_of_fit_ref   1.0455
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0455
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.0831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1258
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                679
_reflns_number_total             1026
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ce01237b2.cif
_cod_data_source_block           B
_cod_depositor_comments          'Adding full bibliography for 7250097.cif.'
_cod_database_code               7250097
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'