Open-circuit-voltage shift of over 0.5 V in organic photovoltaic cells induced by a minor structural difference in alkyl substituents
Suzuki, Mitsuharu; Terai, Kengo; Quinton, Cassandre; Hayashi, Hironobu; Aratani, Naoki; Yamada, Hiroko; Chemical Science 11 (2020) 1825–1831; doi:10.1039/C9SC04956H

data_1557025
_publ_section_title
;
 Open-circuit-voltage shift of over 0.5 V in organic photovoltaic cells
 induced by a minor structural difference in alkyl substituents
;
_journal_issue                   7
_journal_name_full               'Chemical Science'
_journal_page_first              1825
_journal_page_last               1831
_journal_paper_doi               10.1039/C9SC04956H
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C42 H42 S4'
_chemical_formula_sum            'C42 H42 S4'
_chemical_formula_weight         674.99
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-01 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.133(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.82(3)
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_cell_length_c                   12.500(14)
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_cell_volume                     1685(3)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
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_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
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_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_unetI/netI     0.1766
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
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_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_max         23.500
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_exptl_absorpt_correction_T_max  0.997
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            yellow
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_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+19.6410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2407
_refine_ls_wR_factor_ref         0.2799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1407
_reflns_number_total             2474
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc04956h2.cif
_cod_data_source_block           C6DBTA
_cod_depositor_comments
;Adding full bibliography for 1557024--1557026.cif.

 Adding full bibliography for 1557024--1557026.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557025
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