Diarylamino- and Diarylboryl-Substituted Donor–Acceptor Pyrene Derivatives: Influence of Substitution Pattern on Their Photophysical Properties
Kurata, Ryohei; Ito, Akihiro; Gon, Masayuki; Tanaka, Kazuo; Chujo, Yoshiki; The Journal of Organic Chemistry  (2017) –; doi:10.1021/acs.joc.7b00315

data_4032485
_publ_section_title
;
 Diarylamino- and Diarylboryl-Substituted Donor--Acceptor Pyrene
 Derivatives: Influence of Substitution Pattern on Their Photophysical
 Properties
;
_journal_name_full               'The Journal of Organic Chemistry'
_journal_paper_doi               10.1021/acs.joc.7b00315
_journal_year                    2017
_chemical_formula_moiety         'C48 H44 B N O2'
_chemical_formula_sum            'C48 H44 B N O2'
_chemical_formula_weight         677.69
_space_group_IT_number           14
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.206(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.789(4)
_cell_length_b                   10.621(3)
_cell_length_c                   23.418(6)
_cell_measurement_reflns_used    9298
_cell_measurement_temperature    143
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      3.01
_cell_volume                     3663.2(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      143
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21381
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1272.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.440
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8235
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2194
_reflns_number_gt                5546
_reflns_number_total             8235
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo7b00315_si_001.cif
_cod_data_source_block           16BNpyrene
_cod_original_cell_volume        3663.1(16)
_cod_database_code               4032485