<i>N</i>,<i>N</i>'-Diphenylperylene-3,4:9,10-bis(dicarboximide)
Sato, Kazuyuki; Mizuguchi, Jin; Acta Crystallographica Section E 62 (2006) o5008–o5009; doi:10.1107/S1600536806041845

data_2211183
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Diphenylperylene-3,4:9,10-bis(dicarboximide)
;
_journal_coeditor_code           SA2014
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5008
_journal_page_last               o5009
_journal_paper_doi               10.1107/S1600536806041845
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C36 H18 N2 O4'
_chemical_formula_moiety         'C36 H18 N2 O4'
_chemical_formula_sum            'C36 H18 N2 O4'
_chemical_formula_weight         542.52
_chemical_name_systematic
;
N,N'-Diphenylperylene-3,4:9,10-bis(dicarboximide)
;
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.953(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   16.805(2)
_cell_length_b                   3.8795(5)
_cell_length_c                   18.381(2)
_cell_measurement_reflns_used    4583
_cell_measurement_temperature    93
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.0
_cell_volume                     1183.7(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 2005)
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8862
_diffrn_reflns_theta_full        68.19
_diffrn_reflns_theta_max         68.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2107
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0948P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1457
_reflns_number_gt                1316
_reflns_number_total             2107
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            sa2014.cif
_cod_data_source_block           I
_cod_original_cell_volume        1183.8(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211183
_cod_database_fobs_code          2211183