Dipole moment engineering enables universal B-N-embedded bipolar hosts for OLEDs: an old dog learns a new trick.
He, Shuang; Liu, Junjie; Yang, Ge; Bin, Zhengyang; You, Jingsong; Materials horizons 9 (2022) 2818–2823; doi:10.1039/d2mh00856d

data_1567481
_publ_section_title
;
 Dipole moment engineering enables universal B-N-embedded bipolar hosts
 for OLEDs: an old dog learns a new trick.
;
_journal_issue                   11
_journal_name_full               'Materials horizons'
_journal_page_first              2818
_journal_page_last               2823
_journal_paper_doi               10.1039/d2mh00856d
_journal_volume                  9
_journal_year                    2022
_chemical_formula_moiety         'C48 H30 B N3'
_chemical_formula_sum            'C48 H30 B N3'
_chemical_formula_weight         659.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-03-10 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.195(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.234(2)
_cell_length_b                   19.457(3)
_cell_length_c                   12.568(2)
_cell_measurement_reflns_used    6493
_cell_measurement_temperature    151(2)
_cell_measurement_theta_max      27.451
_cell_measurement_theta_min      2.549
_cell_volume                     3425.8(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      151.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23395
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         1.951
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1442 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.8244.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+1.1992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1277
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5750
_reflns_number_total             7804
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2mh00856d2.cif
_cod_data_source_block           mo_hs_1473_150k_0ma_a
_cod_depositor_comments
'Adding full bibliography for 1567481--1567482.cif.'
_cod_original_cell_volume        3425.9(9)
_cod_database_code               1567481
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.988
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C50(H50), C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C31(H31), C32(H32), C33(H33), C34(H34), C37(H37), C38(H38),
 C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C49(H49)
;
_shelx_res_checksum              12605
_shelx_hkl_checksum              16813
_olex2_submission_special_instructions 'No special instructions were received'