2,5-Bis{2,2-bis[4-(dimethylamino)phenyl]ethenyl}-<i>N</i>,<i>N</i>'-diphenyl-<i>N</i>,<i>N</i>'-dipropylbenzene-1,4-diamine
Schmitt, Volker; Schollmeyer, Dieter; Detert, Heiner; Acta Crystallographica Section E 67 (2011) o876–; doi:10.1107/S160053681100910X

data_2229594
_publ_section_title
;
 2,5-Bis{2,2-bis[4-(dimethylamino)phenyl]ethenyl}-<i>N</i>,<i>N</i>'-diphenyl-<i>N</i>,<i>N</i>'-dipropylbenzene-1,4-diamine
;
_journal_coeditor_code           BT5488
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o876
_journal_paper_doi               10.1107/S160053681100910X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C60 H68 N6'
_chemical_formula_moiety         'C60 H68 N6'
_chemical_formula_sum            'C60 H68 N6'
_chemical_formula_weight         873.20
_chemical_melting_point          487
_chemical_name_systematic
;
2,5-Bis{2,2-bis[4-(dimethylamino)phenyl]ethenyl}-
<i>N</i>,<i>N</i>'-diphenyl-<i>N</i>,<i>N</i>'-dipropylbenzene-1,4-diamine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 107.60(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.485(9)
_cell_length_b                   12.0782(16)
_cell_length_c                   21.108(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      42
_cell_measurement_theta_min      25
_cell_volume                     4978(3)
_computing_cell_refinement       '<i>CAD-4 Software</i> (Enraf--Nonius, 1989)'
_computing_data_collection       '<i>CAD-4 Software</i> (Enraf--Nonius, 1989)'
_computing_data_reduction        'Corinc (Dr\"ager & Gattow, 1971)'
_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      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4859
_diffrn_reflns_theta_full        69.94
_diffrn_reflns_theta_max         69.94
_diffrn_reflns_theta_min         4.30
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0741
_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^)+(0.1466P)^2^+0.3409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.2158
_refine_ls_wR_factor_ref         0.2320
_reflns_number_gt                3352
_reflns_number_total             4720
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5488.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229594
_cod_database_fobs_code          2229594