10-Dibenzothiophenyl-9,9-diphenylacridane-based multiple resonance emitters for high-efficiency narrowband green OLEDs with CIE <i>y</i> > 0.7 at high doping concentrations.
Zhong, Rui; Wang, Mengyu; Wang, Xingdong; Wang, Shumeng; Shao, Shiyang; Wang, Lixiang; Chemical science 15 (2024) 13290–13298; doi:10.1039/d4sc03705g

data_1572138
_publ_section_title
;
 10-Dibenzothiophenyl-9,9-diphenylacridane-based multiple resonance
 emitters for high-efficiency narrowband green OLEDs with CIE <i>y</i>
 &gt; 0.7 at high doping concentrations.
;
_journal_issue                   33
_journal_name_full               'Chemical science'
_journal_page_first              13290
_journal_page_last               13298
_journal_paper_doi               10.1039/d4sc03705g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C57 H45 B N2 S, 0.5(C6 H14)'
_chemical_formula_sum            'C60 H52 B N2 S'
_chemical_formula_weight         843.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-31
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-04-22 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                101.306(14)
_cell_angle_beta                 101.726(15)
_cell_angle_gamma                97.471(14)
_cell_formula_units_Z            2
_cell_length_a                   11.287(6)
_cell_length_b                   12.693(6)
_cell_length_c                   18.454(10)
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.23
_cell_volume                     2498(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1410
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            139869
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.392
_diffrn_reflns_theta_min         1.956
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5638
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_description       block
_exptl_crystal_F_000             894
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         14837
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1857
_refine_ls_R_factor_gt           0.0976
_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^)+(0.1369P)^2^+1.0771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2474
_refine_ls_wR_factor_ref         0.3020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7630
_reflns_number_total             14837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc03705g2.cif
_cod_data_source_block           mo_20230426001_0m
_cod_depositor_comments          'Adding full bibliography for 1572138.cif.'
_cod_original_cell_volume        2499(2)
_cod_database_code               1572138
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.979
_olex2_refinement_description
;
1. Restrained distances
 C6-C5
 1.51 with sigma of 0.01
 C5-C4
 1.51 with sigma of 0.01
 C4-C1
 1.51 with sigma of 0.01
 C1-C2
 1.51 with sigma of 0.01
 C2-C3
 1.51 with sigma of 0.01
 H00N-H018
 2 with sigma of 0.001
 C2-C4
 2.5 with sigma of 0.04
 C3-C1
 2.5 with sigma of 0.04
 C1-C5
 2.5 with sigma of 0.04
 C4-C6
 2.5 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.005 and sigma
for terminal atoms of 0.01
3. Others
 Fixed Sof: C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) C4(0.5)
 H4A(0.5) H4B(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C5(0.5) H5A(0.5) H5B(0.5)
 C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B)
4.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00C(H00C), C00I(H00I), C00N(H00N), C00O(H00O),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C011(H011), C012(H012), C013(H013), C014(H014), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01C(H01C), C01D(H01D), C01G(H01G),
 C01H(H01H), C01I(H01I), C01J(H01J)
4.c Idealised Me refined as rotating group:
 C01K(H01B,H01E,H01F), C01L(H01K,H01L,H01M), C01M(H01N,H01O,H01P), C01N(H01Q,
 H01R,H01S), C01O(H01T,H01U,H01V), C01P(H01W,H01X,H01Y), C3(H3A,H3B,H3C),
 C6(H6A,H6B,H6C)
;
_shelx_res_checksum              69304
_shelx_hkl_checksum              98981
_olex2_submission_special_instructions 'No special instructions were received'