Multifunctional oxadiazole-based ultraviolet-emitting materials used as hosts for multicolor phosphorescence.
Chu, Lizhi; Ma, Chenglin; Zhang, Li; Zhou, Yannan; Song, Jingru; Sun, Qikun; Zhang, Shi-Tong; Yang, Wenjun; Xue, Shanfeng; Chemical science 16 (2025) 5252–5259; doi:10.1039/d5sc00374a

data_1573954
_publ_section_title
;
 Multifunctional oxadiazole-based ultraviolet-emitting materials used as
 hosts for multicolor phosphorescence.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              5252
_journal_page_last               5259
_journal_paper_doi               10.1039/d5sc00374a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C41 H26 N4 O'
_chemical_formula_sum            'C41 H26 N4 O'
_chemical_formula_weight         590.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-12-16 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.4430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.50500(10)
_cell_length_b                   19.8183(3)
_cell_length_c                   27.3727(4)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      68.34
_cell_measurement_theta_min      2.76
_cell_volume                     2972.89(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            46584
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.710
_diffrn_reflns_theta_min         2.757
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1114 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.6464.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       needle
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0549P)^2^+0.3920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4653
_reflns_number_total             5471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00374a2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1573953--1573955.cif.'
_cod_database_code               1573954
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.957
_shelx_estimated_absorpt_t_min   0.868
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C18(H18), C26(H26), C14(H14), C16(H16), C22(H22), C17(H17),
 C12(H12), C40(H40), C10(H10), C11(H11), C1(H1), C5(H5), C31(H31), C25(H25),
 C39(H39), C37(H37), C24(H24), C32(H32), C2(H2), C23(H23), C3(H3), C4(H4),
 C38(H38), C34(H34), C33(H33)
;
_shelx_res_checksum              13074
_shelx_hkl_checksum              16512
_olex2_submission_special_instructions 'No special instructions were received'