<i>N</i>^4^-(3-Bromophenyl)quinazoline-4,6-diamine
Li, De-Liang; Wu, Yang; Wang, Qiang; He, Gu; Yu, Luo-Ting; Acta Crystallographica Section E 66 (2010) o447–; doi:10.1107/S1600536810002631

data_2225083
_publ_section_title
;
 <i>N</i>^4^-(3-Bromophenyl)quinazoline-4,6-diamine
;
_journal_coeditor_code           PB2020
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o447
_journal_paper_doi               10.1107/S1600536810002631
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H11 Br N4'
_chemical_formula_moiety         'C14 H11 Br N4'
_chemical_formula_sum            'C14 H11 Br N4'
_chemical_formula_weight         315.18
_chemical_name_systematic
;
<i>N</i>^4^-(3-Bromophenyl)quinazoline-4,6-diamine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                110.24(3)
_cell_angle_beta                 96.79(3)
_cell_angle_gamma                96.75(3)
_cell_formula_units_Z            4
_cell_length_a                   7.5579(15)
_cell_length_b                   11.743(2)
_cell_length_c                   15.554(3)
_cell_measurement_reflns_used    3726
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.90
_cell_volume                     1267.4(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10616
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    3.234
_exptl_absorpt_correction_T_max  0.5234
_exptl_absorpt_correction_T_min  0.3889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[SADABS (Sheldrick, 1996) using a modified Dwiggins (1975) procedure]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.419
_refine_diff_density_min         -1.542
_refine_ls_extinction_coef       0.0265(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                3735
_reflns_number_total             5931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pb2020.cif
_cod_data_source_block           I
_cod_original_cell_volume        1267.4(4)
_cod_database_code               2225083
_cod_database_fobs_code          2225083