Unraveling the Structure-Property Relationship of Molecular Hole-Transporting Materials for Perovskite Solar Cells.
Fang, Lingyi; Zheng, Aibin; Ren, Ming; Xie, Xinrui; Wang, Peng; ACS applied materials & interfaces 11 (2019) 39001–39009; doi:10.1021/acsami.9b13189

data_4514495
_publ_section_title
;
 Unraveling the Structure-Property Relationship of Molecular
 Hole-Transporting Materials for Perovskite Solar Cells.
;
_journal_issue                   42
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              39001
_journal_page_last               39009
_journal_paper_doi               10.1021/acsami.9b13189
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C48 H38 N2 O4 S3'
_chemical_formula_sum            'C48 H38 N2 O4 S3'
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_space_group_crystal_system      monoclinic
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_symmetry_space_group_name_Hall  '-C 2yc'
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Olex2 1.2
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2019-06-06 deposited with the CCDC.    2019-08-02 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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  1 omega  -37.00   63.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
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  2 omega  -73.00   15.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683  -38.0000  120.0000 88
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            yellow
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'w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+2.1449P] where P=(Fo^2^+2Fc^2^)/3'
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15),
 C16(H16), C19(H19), C20(H20), C22(H22), C23(H23)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C24(H24A,H24B,H24C)
;
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_olex2_submission_special_instructions 'No special instructions were received'