4,8-Bis[(4-butylphenyl)amino]-1,5-naphthalenedione
Mizuguchi, Jin; Shiozaki, Hisayoshi; Acta Crystallographica Section E 59 (2003) o1490–o1492; doi:10.1107/S1600536803019780

data_2202812
_publ_section_title
;
 4,8-Bis[(4-butylphenyl)amino]-1,5-naphthalenedione
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1490
_journal_page_last               o1492
_journal_paper_doi               10.1107/S1600536803019780
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C30 H32 N2 O2 '
_chemical_formula_sum            'C30 H32 N2 O2'
_chemical_formula_weight         452.60
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.46(5)
_cell_angle_beta                 76.18(4)
_cell_angle_gamma                89.29(5)
_cell_formula_units_Z            1
_cell_length_a                   6.582(5)
_cell_length_b                   11.377(5)
_cell_length_c                   8.236(4)
_cell_measurement_reflns_used    3798
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      68.0
_cell_measurement_theta_min      3.9
_cell_volume                     597.0(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 2001)
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick 1985)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.8751
_diffrn_measured_fraction_theta_max 0.8751
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       '48 frames, delta omega = 15 deg'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.097
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4848
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         68.00
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             242.0
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.553
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1759
_refine_ls_R_factor_gt           0.0965
_refine_ls_shift/su_max          0.0102
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.045[Max(Fo^2^,0) + 2Fc^2^]/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2091
_reflns_number_gt                1104
_reflns_number_total             1885
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6295.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P -1'
_cod_original_formula_sum        'C30 H32 N2 O2 '
_cod_database_code               2202812