Selective halogenation of central and end-units of nonfullerene acceptors enables enhanced molecular packing and photovoltaic performance
Xie, Meiling; Shi, Yanan; Zhu, Lingyun; Zhang, Jianqi; Cheng, Qian; Zhang, Hao; Yan, Yangjun; Zhu, Mingquan; Zhou, Huiqiong; Lu, Kun; Wei, Zhixiang; Energy & Environmental Science 16 (2023) 3543–3551; doi:10.1039/D3EE01333B

data_1569355
_publ_section_title
;
 Selective halogenation of central and end-units of nonfullerene acceptors
 enables enhanced molecular packing and photovoltaic performance
;
_journal_issue                   8
_journal_name_full               'Energy &amp; Environmental Science'
_journal_page_first              3543
_journal_page_last               3551
_journal_paper_doi               10.1039/D3EE01333B
_journal_volume                  16
_journal_year                    2023
_chemical_formula_sum            'C104 H110 F6 N8 O2 S4'
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_audit_update_record
;
2023-04-01 deposited with the CCDC.	2023-06-27 downloaded from the CCDC.
;
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;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+65.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                29508
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ee01333b2.cif
_cod_data_source_block           150_sq
_cod_depositor_comments
'Adding full bibliography for 1569354--1569355.cif.'
_cod_original_cell_volume        22859.6(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1569355
_shelx_shelxl_version_number     2014/7
_oxdiff_exptl_absorpt_empirical_full_min 0.845
_oxdiff_exptl_absorpt_empirical_full_max 1.230
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              79274
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