Crystal structure of (<i>E</i>)-<i>N</i>-(3,3-diphenylallylidene)-9-ethyl-9<i>H</i>-carbazol-3-amine
Thirumurthy, Kannan; Thirunarayanan, Ganesamoorthy; Murugavel, S.; Acta Crystallographica Section E 71 (2015) 418–420; doi:10.1107/S2056989015005770

data_2240551
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-<i>N</i>-(3,3-diphenylallylidene)-9-ethyl-9<i>H</i>-carbazol-3-amine
;
_journal_coeditor_code           SU5095
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              418
_journal_page_last               420
_journal_paper_doi               10.1107/S2056989015005770
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C29 H24 N2'
_chemical_formula_moiety         'C29 H24 N2'
_chemical_formula_sum            'C29 H24 N2'
_chemical_formula_weight         400.50
_chemical_name_systematic
(<i>E</i>)-<i>N</i>-(3,3-Diphenylallylidene)-9-ethyl-9<i>H</i>-carbazol-3-amine
_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                 92.234(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6502(17)
_cell_length_b                   8.7616(13)
_cell_length_c                   18.224(2)
_cell_measurement_reflns_used    5927
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      2.8
_cell_volume                     2177.9(5)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia (2012)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and  PLATON  (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9709
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_min         2.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+0.1709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                3066
_reflns_number_total             4982
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5095sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240551
_cod_database_fobs_code          2240551