A novel D–π–A blue fluorophore based on [1,2,4]triazolo[1,5-a]pyridine as an electron acceptor and its application in organic light-emitting diodes
Cao, Chen; Chen, Wen-Cheng; Tian, Shuang; Chen, Jia-Xiong; Wang, Zhong-Yi; Zheng, Xu-Hui; Ding, Chong-Wei; Li, Jing-Hong; Zhu, Jie-Ji; Zhu, Ze-Lin; Tong, Qing-Xiao; Lee, Chun-Sing; Materials Chemistry Frontiers 3 (2019) 1071–; doi:10.1039/C8QM00678D

data_1554252
_publ_section_title
;
 A novel D--\p--A blue fluorophore based on [1,2,4]triazolo[1,5-a]pyridine
 as an electron acceptor and its application in organic light-emitting
 diodes
;
_journal_issue                   6
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              1071
_journal_paper_doi               10.1039/C8QM00678D
_journal_volume                  3
_journal_year                    2019
_chemical_formula_sum            'C45 H29 N5'
_chemical_formula_weight         639.73
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-11-29 deposited with the CCDC.	2019-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                110.467(2)
_cell_angle_beta                 98.648(2)
_cell_angle_gamma                96.716(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9145(3)
_cell_length_b                   13.2762(4)
_cell_length_c                   14.5859(5)
_cell_measurement_reflns_used    8464
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      74.29
_cell_measurement_theta_min      3.88
_cell_volume                     1571.88(9)
_computing_cell_refinement       'Bruker Saint'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'Bruker Saint'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18374
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.534
_diffrn_reflns_theta_min         3.305
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5101
_exptl_absorpt_correction_type   multi-scan
_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            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       needle
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0588
_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^)+(0.1168P)^2^+0.1667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1674
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5138
_reflns_number_total             6362
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qm00678d2.cif
_cod_data_source_block           1_a
_cod_database_code               1554252
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              1230
_shelx_hkl_checksum              41171