Effect of halogen/chalcogen substitution on the dielectric constant of asymmetric acceptor alloy to improve the efficiency and stability of inverted organic photovoltaics.
Wang, Yan-Bo; Xue, Yung-Jing; Hung, Chieh-Ming; Huang, Kuo-Hsiu; Jiang, Bing-Huang; Tsai, Chia-Lin; Huang, Yu-Chi; Chen, Hong-Yi; Yang, Shang-Da; Chien, Su-Ying; Chen, Chih-Ping; Chou, Pi-Tai; Cheng, Yen-Ju; Chemical science 16 (2025) 17391–17407; doi:10.1039/d5sc04976h

data_1575527
_publ_section_title
;
 Effect of halogen/chalcogen substitution on the dielectric constant of
 asymmetric acceptor alloy to improve the efficiency and stability of
 inverted organic photovoltaics.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              17391
_journal_page_last               17407
_journal_paper_doi               10.1039/d5sc04976h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C98 H118 Br2 F4 N6 O2 S4'
_chemical_formula_weight         1776.04
_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-2019/1
_audit_update_record
;
2025-05-19 deposited with the CCDC.	2025-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                91.5233(8)
_cell_angle_beta                 91.3027(8)
_cell_angle_gamma                103.5981(10)
_cell_formula_units_Z            6
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_cell_length_b                   21.4353(6)
_cell_length_c                   32.1951(8)
_cell_measurement_reflns_used    37710
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      74.67
_cell_measurement_theta_min      2.51
_cell_volume                     14199.5(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       25
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_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            94350
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         69.998
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_exptl_absorpt_coefficient_mu    2.367
_exptl_absorpt_correction_T_max  0.8064
_exptl_absorpt_correction_T_min  0.5475
_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            blue
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_exptl_crystal_size_min          0.064
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_refine_diff_density_min         -1.154
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_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3734
_refine_ls_wR_factor_ref         0.4313
_reflns_Friedel_coverage         0.000
_reflns_number_gt                33701
_reflns_number_total             53733
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 1575527--1575529.cif.'
_cod_database_code               1575527
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.364
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