The anti-correlation effect of alkyl chain size on the photovoltaic performance of centrally extended non-fullerene acceptors.
Duan, Tainan; Wang, Jia; Zuo, Xiaochan; Bi, Xingqi; Zhong, Cheng; Li, Yulu; Long, Yuhong; Tu, Kaihuai; Zhang, Weichao; Yang, Ke; Zhou, Huiqiong; Wan, Xiangjian; Zhao, Yan; Kan, Bin; Chen, Yongsheng; Materials horizons 11 (2024) 4413–4423; doi:10.1039/d4mh00699b

data_1571934
_publ_section_title
;
 The anti-correlation effect of alkyl chain size on the photovoltaic
 performance of centrally extended non-fullerene acceptors.
;
_journal_issue                   18
_journal_name_full               'Materials horizons'
_journal_page_first              4413
_journal_page_last               4423
_journal_paper_doi               10.1039/d4mh00699b
_journal_volume                  11
_journal_year                    2024
_chemical_formula_sum            'C96 H102 F4 N12 O2 S6'
_chemical_formula_weight         1724.25
_chemical_name_systematic        CH-HP
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-12-25 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.449(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.6737(13)
_cell_length_b                   21.4410(15)
_cell_length_c                   25.9830(19)
_cell_measurement_temperature    150(2)
_cell_volume                     10987.4(13)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            66728
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        58.929
_diffrn_reflns_theta_max         58.929
_diffrn_reflns_theta_min         2.408
_exptl_absorpt_coefficient_mu    1.572
_exptl_absorpt_correction_T_max  0.7520
_exptl_absorpt_correction_T_min  0.5073
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_F_000             3640
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1058
_refine_ls_number_reflns         15746
_refine_ls_number_restraints     1222
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.2641
_refine_ls_R_factor_gt           0.1561
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3549
_refine_ls_wR_factor_ref         0.4147
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4933
_reflns_number_total             15746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh00699b2.cif
_cod_data_source_block           cu_20231224_fd_hp_cn_0m_sq_sq
_cod_depositor_comments
'Adding full bibliography for 1571933--1571934.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1571934
_shelx_shelxl_version_number     2019/2
_shelx_res_checksum              95060
_shelx_hkl_checksum              37945
_shelx_fab_checksum              99480