Control of the electrochemical and photophysical properties of N-substituted benzo[ghi]perylene derivatives
Tokuo, Kokichi; Sakai, Hayato; Sakanoue, Tomo; Takenobu, Taishi; Araki, Yasuyuki; Wada, Takehiko; Hasobe, Taku; Materials Chemistry Frontiers 1 (2017) 2299–; doi:10.1039/C7QM00301C

data_1553687
_publ_section_title
;
 Control of the electrochemical and photophysical properties of
 N-substituted benzo[ghi]perylene derivatives
;
_journal_issue                   11
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              2299
_journal_paper_doi               10.1039/C7QM00301C
_journal_volume                  1
_journal_year                    2017
_chemical_formula_moiety         'C29 H23 N3 O2'
_chemical_formula_sum            'C29 H23 N3 O2'
_chemical_formula_weight         445.52
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-07-27 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.5158(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.3698(2)
_cell_length_b                   10.7294(3)
_cell_length_c                   27.0518(9)
_cell_measurement_reflns_used    21471
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.01
_cell_volume                     2138.99(11)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            35969
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             936.00
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4898
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1056P)^2^+0.5301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1854
_reflns_number_gt                3582
_reflns_number_total             4898
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7qm00301c2.cif
_cod_data_source_block           DABP1
_cod_original_cell_volume        2138.97(11)
_cod_database_code               1553687