2,7,10,13-Tetra-<i>tert</i>-butyl-<i>N</i>-phenylacenaphtho[1,2-<i>j</i>]fluoranthene-4,5-dicarboximide
Ozoe, Hiroaki; Kitamura, Chitoshi; Nishida, Jun-ichi; Kawase, Takeshi; IUCrData 1 (2016) x160473–; doi:10.1107/S2414314616004739

data_1542981
_publ_section_title
;
 2,7,10,13-Tetra-<i>tert</i>-butyl-<i>N</i>-phenylacenaphtho[1,2-<i>j</i>]fluoranthene-4,5-dicarboximide
;
_journal_coeditor_code           HB4031
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160473
_journal_paper_doi               10.1107/S2414314616004739
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C50 H49 N O2'
_chemical_formula_moiety         'C50 H49 N O2'
_chemical_formula_sum            'C50 H49 N O2'
_chemical_formula_weight         695.9
_chemical_name_systematic
2,7,10,13-Tetra-<i>tert</i>-butyl-<i>N</i>-phenylacenaphtho[1,2-<i>j</i>]fluoranthene-4,5-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
_cell_angle_beta                 92.382(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.155(3)
_cell_length_b                   10.5762(14)
_cell_length_c                   19.495(3)
_cell_measurement_reflns_used    10293
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3
_cell_volume                     3946.0(10)
_computing_cell_refinement
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_collection
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_reduction
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.005
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     534
_refine_ls_number_reflns         9011
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1644
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0978P)^2^+1.0477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.2433
_reflns_number_gt                4306
_reflns_number_total             9011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4031sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1542981
_cod_database_fobs_code          1542981
_shelx_res_checksum              96846