White-light generation from all-solution-processed OLEDs using a benzothiazole-salophen derivative reactive to the ESIPT process.
Duarte, Luís Gustavo Teixeira Alves; Germino, José Carlos; Berbigier, Jônatas Faleiro; Barboza, Cristina Aparecida; Faleiros, Marcelo Meira; de Alencar Simoni, Deborah; Galante, Miguel Tayar; de Holanda, Matheus Serra; Rodembusch, Fabiano Severo; Atvars, Teresa Dib Zambon; Physical chemistry chemical physics : PCCP 21 (2019) 1172–1182; doi:10.1039/c8cp06485g

data_7231893
_publ_section_title
;
 White-light generation from all-solution-processed OLEDs using a
 benzothiazole-salophen derivative reactive to the ESIPT process.
;
_journal_issue                   3
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              1172
_journal_page_last               1182
_journal_paper_doi               10.1039/c8cp06485g
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C27 H19 N3 O2 S'
_chemical_formula_sum            'C27 H19 N3 O2 S'
_chemical_formula_weight         449.51
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-09 deposited with the CCDC.
2018-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.423(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7652(5)
_cell_length_b                   6.1962(2)
_cell_length_c                   26.7849(9)
_cell_measurement_reflns_used    6641
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.3
_cell_measurement_theta_min      4.73
_cell_volume                     2117.92(13)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2010)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2010)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16160
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        66.412
_diffrn_reflns_theta_max         66.412
_diffrn_reflns_theta_min         4.727
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2010)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       needle
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0598P)^2^+0.9504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1154
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2944
_reflns_number_total             3582
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {68343dbf-66df-4fa1-8c1f-07421a6deafa}
_cod_data_source_file            c8cp06485g3.cif
_cod_data_source_block           BTS
_cod_depositor_comments          'Adding full bibliography for 7231893.cif.'
_cod_database_code               7231893
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.728
_shelx_estimated_absorpt_t_max   0.947
_shelx_res_checksum              25967