2,7-Bis(2-nitrophenyl)-9-octyl-9<i>H</i>-carbazole
Wrobel, Norma; Schollmeyer, Dieter; Detert, Heiner; Acta Crystallographica Section E 68 (2012) o1249–; doi:10.1107/S1600536812012780

data_2234390
_publ_section_title
;
 2,7-Bis(2-nitrophenyl)-9-octyl-9<i>H</i>-carbazole
;
_journal_coeditor_code           RZ2725
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1249
_journal_paper_doi               10.1107/S1600536812012780
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C32 H31 N3 O4'
_chemical_formula_moiety         'C32 H31 N3 O4'
_chemical_formula_sum            'C32 H31 N3 O4'
_chemical_formula_weight         521.60
_chemical_melting_point          411
_chemical_name_systematic
;
2,7-Bis(2-nitrophenyl)-9-octyl-9<i>H</i>-carbazole
;
_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                 95.044(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.722(2)
_cell_length_b                   7.987(2)
_cell_length_c                   39.508(11)
_cell_measurement_reflns_used    951
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.4
_cell_measurement_theta_min      2.3
_cell_volume                     2741.6(12)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'CCD scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_av_sigmaI/netI    0.1397
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            15053
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.1786
_refine_ls_R_factor_gt           0.0615
_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^)+(0.0415P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1030
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                2814
_reflns_number_total             6525
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2725.cif
_cod_data_source_block           I
_cod_original_cell_volume        2741.5(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234390
_cod_database_fobs_code          2234390