Photoluminescent manipulation of phenoxazine-based molecules via regulating conformational isomerization, and the corresponding electroluminescent properties
Cheng, Zong; Liang, Jixiong; Li, Zhiqiang; Yang, Tong; Lin, Chunhui; Mu, Xiaoyue; Wang, Yue; Journal of Materials Chemistry C 7 (2019) 14255–; doi:10.1039/C9TC05368A

data_7238038
_publ_section_title
;
 Photoluminescent manipulation of phenoxazine-based molecules via
 regulating conformational isomerization, and the corresponding
 electroluminescent properties
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              14255
_journal_paper_doi               10.1039/C9TC05368A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C43 H26 N4 O'
_chemical_formula_weight         614.68
_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-2018/1
_audit_update_record
;
2019-04-29 deposited with the CCDC.	2019-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                94.049(2)
_cell_angle_beta                 96.201(2)
_cell_angle_gamma                90.124(2)
_cell_formula_units_Z            8
_cell_length_a                   13.2950(7)
_cell_length_b                   16.9126(10)
_cell_length_c                   33.4253(19)
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5044
_cell_measurement_theta_min      2.8641
_cell_volume                     7452.8(7)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            77635
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.738
_exptl_absorpt_coefficient_mu    0.067
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_description       sheet
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1729
_refine_ls_number_reflns         26225
_refine_ls_number_restraints     3072
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0596
_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^)+(0.0693P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1577
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15875
_reflns_number_total             26225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc05368a2.cif
_cod_data_source_block           1_sqd_a
_cod_database_code               7238038
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              9042