4-Bromo-<i>N</i>-[4-(diethylamino)benzylidene]aniline
Li, Xiao-Fang; Acta Crystallographica Section E 66 (2010) o2417–; doi:10.1107/S1600536810033726

data_2227772
_publ_section_title
;
 4-Bromo-<i>N</i>-[4-(diethylamino)benzylidene]aniline
;
_journal_coeditor_code           LH5115
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2417
_journal_paper_doi               10.1107/S1600536810033726
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H19 Br N2'
_chemical_formula_moiety         'C17 H19 Br N2'
_chemical_formula_sum            'C17 H19 Br N2'
_chemical_formula_weight         331.25
_chemical_name_systematic
;
4-Bromo-<i>N</i>-[4-(diethylamino)benzylidene]aniline
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.936(2)
_cell_angle_beta                 92.9860(10)
_cell_angle_gamma                104.3050(10)
_cell_formula_units_Z            4
_cell_length_a                   10.1863(11)
_cell_length_b                   12.3527(13)
_cell_length_c                   14.3400(15)
_cell_measurement_reflns_used    2343
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.309
_cell_measurement_theta_min      2.589
_cell_volume                     1587.8(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0771
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_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
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_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_T_max  0.4404
_exptl_absorpt_correction_T_min  0.3896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5530
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0460P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1149
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_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           I
_cod_database_code               2227772
_cod_database_fobs_code          2227772