Effects of intramolecular hydrogen bonding on the conformation and luminescence properties of dibenzoylpyridine-based thermally activated delayed fluorescence materials
Pandidurai, Jayabalan; Jayakumar, Jayachandran; Senthilkumar, Natarajan; Cheng, Chien-Hong; Journal of Materials Chemistry C 7 (2019) 13104–; doi:10.1039/C9TC04536H

data_7238007
_publ_section_title
;
 Effects of intramolecular hydrogen bonding on the conformation and
 luminescence properties of dibenzoylpyridine-based thermally activated
 delayed fluorescence materials
;
_journal_issue                   42
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              13104
_journal_paper_doi               10.1039/C9TC04536H
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C43 H27 N3 O4'
_chemical_formula_weight         649.67
_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-2014/6
_audit_update_record
;
2019-03-31 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                111.73(4)
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_cell_angle_gamma                92.64(4)
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_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            red
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_exptl_crystal_density_meas      ?
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_exptl_crystal_description       tabullar
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_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^)+(0.1056P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                3397
_reflns_number_total             6215
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           mo_170906lt_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1537(5)
_cod_database_code               7238007
_shelxl_version_number           2014/6
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