Series of Carbazole-Pyrimidine Conjugates: Syntheses and Electronic, Photophysical, and Electrochemical Properties.
Kato, Shin-Ichiro; Yamada, Yuji; Hiyoshi, Hidetaka; Umezu, Kazuto; Nakamura, Yosuke; The Journal of organic chemistry 80 (2015) 9076–9090; doi:10.1021/acs.joc.5b01409

data_4031360
_publ_section_title
;
 Series of Carbazole-Pyrimidine Conjugates: Syntheses and Electronic,
 Photophysical, and Electrochemical Properties.
;
_journal_issue                   18
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9076
_journal_page_last               9090
_journal_paper_doi               10.1021/acs.joc.5b01409
_journal_volume                  80
_journal_year                    2015
_chemical_formula_sum            'C33 H28 N4 O'
_chemical_formula_weight         496.59
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000(7)
_cell_angle_beta                 112.6016(8)
_cell_angle_gamma                90.0000(7)
_cell_formula_units_Z            4
_cell_length_a                   17.0691(13)
_cell_length_b                   7.8183(4)
_cell_length_c                   20.8356(16)
_cell_measurement_temperature    150(2)
_cell_volume                     2567.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14000
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         5.18
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9805
_exptl_absorpt_correction_T_min  0.9690
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0909P)^2^+0.6270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1596
_reflns_number_gt                5297
_reflns_number_total             5527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo5b01409_si_006.cif
_cod_data_source_block           crystalclear
_cod_depositor_comments
'Adding full bibliography for 4031360--4031361.cif.'
_cod_database_code               4031360