Double Alkylene-Strapped Diphenylanthracene as a Photostable and Intense Solid-State Blue-Emitting Material
Yutaka Fujiwara; Ryota Ozawa; Daiki Onuma; Kengo Suzuki; Kenji Yoza; Kenji Kobayashi; Journal of Organic Chemistry 78 (2013) 2206–2212; doi:10.1021/jo302621k

data_4028027
_publ_section_title
;
 Double Alkylene-Strapped Diphenylanthracene as a Photostable and Intense
 Solid-State Blue-Emitting Material
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2206
_journal_page_last               2212
_journal_paper_doi               10.1021/jo302621k
_journal_volume                  78
_journal_year                    2013
_chemical_formula_sum            'C50 H74 O4 Si4'
_chemical_formula_weight         851.45
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.252(5)
_cell_angle_beta                 69.584(5)
_cell_angle_gamma                68.704(4)
_cell_formula_units_Z            2
_cell_length_a                   13.017(5)
_cell_length_b                   13.523(5)
_cell_length_c                   16.174(6)
_cell_measurement_reflns_used    1519
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.52
_cell_volume                     2476.4(16)
_computing_cell_refinement       'Bruker APEX2 (Bruker AXS, 2010)'
_computing_data_collection       'Bruker APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'Bruker SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'Brukre SHELXTL (Bruker AXS,2008)'
_computing_publication_material  'Bruker XCIF (Bruker AXS, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_sigmaI/netI    0.1894
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11500
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.9968
_exptl_absorpt_correction_T_min  0.9778
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       needle
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         8477
_refine_ls_number_restraints     840
_refine_ls_restrained_S_all      0.819
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                3960
_reflns_number_total             8477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo302621k_si_005.cif
_cod_data_source_block           p-1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4028027