<i>N</i>,<i>N</i>-Dibenzyl-4-(4,4-diphenylbuta-1,3-dienyl)-3-methylaniline
Wu, An-Shu; Li, Xiang-Gao; Xu, De-Shun; Wang, Shi-Rong; Acta Crystallographica Section E 61 (2005) o4167–o4168; doi:10.1107/S1600536805037360

data_2207425
_publ_section_title
;
 <i>N</i>,<i>N</i>-Dibenzyl-4-(4,4-diphenylbuta-1,3-dienyl)-3-methylaniline
;
_journal_coeditor_code           AT6052
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4167
_journal_page_last               o4168
_journal_paper_doi               10.1107/S1600536805037360
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C37 H33 N'
_chemical_formula_moiety         'C37 H33 N'
_chemical_formula_sum            'C37 H33 N'
_chemical_formula_weight         491.64
_chemical_melting_point          420
_chemical_name_systematic
;
N,N-Dibenzyl-4-(4,4-diphenylbuta-1,3-dienyl)-3-methylaniline
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                117.824(4)
_cell_angle_beta                 90.749(5)
_cell_angle_gamma                99.054(5)
_cell_formula_units_Z            2
_cell_length_a                   6.1629(16)
_cell_length_b                   15.935(4)
_cell_length_c                   16.323(4)
_cell_measurement_reflns_used    1753
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.5
_cell_volume                     1393.1(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7091
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.4
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_T_max  0.9947
_exptl_absorpt_correction_T_min  0.9738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.118
_refine_ls_R_factor_gt           0.054
_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^)+(0.0464P)^2^+0.1576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.131
_reflns_number_gt                2678
_reflns_number_total             4873
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at6052.cif
_cod_data_source_block           I
_cod_original_cell_volume        1393.2(6)
_cod_database_code               2207425
_cod_database_fobs_code          2207425