Angular BN-Heteroacenes with syn-Structure-Induced Promising Properties as Host Materials of Blue Organic Light-Emitting Diodes.
Zhang, Wanzheng; Zhang, Fan; Tang, Ruizhi; Fu, Yubin; Wang, Xinyang; Zhuang, Xiaodong; He, Gufeng; Feng, Xinliang; Organic letters 18 (2016) 3618–3621; doi:10.1021/acs.orglett.6b01659

data_1543669
_publ_section_title
;
 Angular BN-Heteroacenes with syn-Structure-Induced Promising Properties
 as Host Materials of Blue Organic Light-Emitting Diodes.
;
_journal_issue                   15
_journal_name_full               'Organic letters'
_journal_page_first              3618
_journal_page_last               3621
_journal_paper_doi               10.1021/acs.orglett.6b01659
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C30 H22 B2 N2'
_chemical_formula_sum            'C30 H22 B2 N2'
_chemical_formula_weight         432.11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-05-26
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.5686(10)
_cell_length_b                   10.0690(4)
_cell_length_c                   7.7705(3)
_cell_measurement_reflns_used    2308
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.862
_cell_measurement_theta_min      0.919
_cell_volume                     2235.24(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4741
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.302
_diffrn_reflns_theta_min         6.197
_exptl_absorpt_coefficient_mu    0.562
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      1.284
_exptl_crystal_description
;
;
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1040P)^2^+0.4586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1557
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1909
_reflns_number_total             2156
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b01659_si_003.cif
_cod_data_source_block           exp_6488
_cod_depositor_comments
'Adding full bibliography for 1543668--1543669.cif.'
_cod_original_cell_volume        2235.25(14)
_cod_database_code               1543669
_shelx_estimated_absorpt_t_max   0.920
_shelx_estimated_absorpt_t_min   0.850
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), N2(H2), C4(H4), C5(H5), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'