4-Bromo-2,6-dimethylaniline
Rui Liu; Yu-Hao Li; Wei Luo; Shan Liu; Hong-Jun Zhu; Acta Crystallographica Section E 64 (2008) o220–o220; doi:10.1107/S1600536807064641

data_2217125
_publ_section_title
;
 4-Bromo-2,6-dimethylaniline
;
_journal_coeditor_code           HK2405
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o220
_journal_page_last               o220
_journal_paper_doi               10.1107/S1600536807064641
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C8 H10 Br N'
_chemical_formula_moiety         'C8 H10 Br N'
_chemical_formula_sum            'C8 H10 Br N'
_chemical_formula_weight         200.07
_chemical_melting_point          321
_chemical_name_common            4-Bromo-2,6-dimethylaniline
_chemical_name_systematic
;
4-Bromo-2,6-dimethylaniline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.141(4)
_cell_length_b                   5.1500(10)
_cell_length_c                   17.300(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     1669.3(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius,1985)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo,1995)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3392
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         1.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.849
_exptl_absorpt_correction_T_max  0.379
_exptl_absorpt_correction_T_min  0.211
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
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_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3268
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1657
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2405.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217125
_cod_database_fobs_code          2217125