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_1557026
_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         675.03
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-10-01 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.850(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   22.150(3)
_cell_length_b                   5.7413(7)
_cell_length_c                   13.1188(16)
_cell_measurement_reflns_used    8439
_cell_measurement_temperature    103
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      3.04
_cell_volume                     1659.6(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1552
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20577
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.122
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             716.00
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3019
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0965
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1557P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2486
_refine_ls_wR_factor_ref         0.2772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2053
_reflns_number_total             3019
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9sc04956h2.cif
_cod_data_source_block           EBDBTA
_cod_depositor_comments
;Adding full bibliography for 1557024--1557026.cif.

 Adding full bibliography for 1557024--1557026.cif.
;
_cod_database_code               1557026
_shelx_res_checksum              8656