Crystal structure of 9-butyl-3-(9-butyl-9<i>H</i>-carbazol-3-yl)-9<i>H</i>-carbazole
Stalindurai, K.; Ramalingan, C.; Sridhar, B.; Selvanayagam, S.; Acta Crystallographica Section E 70 (2014) o1283–o1284; doi:10.1107/S1600536814025367

data_2240242
_publ_section_title
;
 Crystal structure of
 9-butyl-3-(9-butyl-9<i>H</i>-carbazol-3-yl)-9<i>H</i>-carbazole
;
_journal_coeditor_code           ZQ2229
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1283
_journal_page_last               o1284
_journal_paper_doi               10.1107/S1600536814025367
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C32 H32 N2'
_chemical_formula_moiety         'C32 H32 N2'
_chemical_formula_sum            'C32 H32 N2'
_chemical_formula_weight         444.59
_chemical_name_systematic
;
9-Butyl-3-(9-butyl-9<i>H</i>-carbazol-3-yl)-9<i>H</i>-carbazole
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.9820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.6184(4)
_cell_length_b                   11.0946(7)
_cell_length_c                   19.4673(13)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.4
_cell_volume                     1206.87(14)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13872
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.269
_diffrn_reflns_theta_min         2.104
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0782P)^2^+0.1445P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1593
_reflns_number_gt                2319
_reflns_number_total             2928
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2229sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1206.86(14)
_cod_database_code               2240242
_cod_database_fobs_code          2240242
_shelx_hkl_checksum              36394
_shelx_res_checksum              24681
_shelxl_version_number           20.13