Butterfly-shaped π-extended benzothiadiazoles as promising emitting materials for white OLEDs
Wang, Zaibin; Peng, Zhixing; Huang, Kai; Lu, Ping; Wang, Yanguang; Journal of Materials Chemistry C 7 (2019) 6706–; doi:10.1039/C9TC01059A

data_7237779
_publ_section_title
;
 Butterfly-shaped \p-extended benzothiadiazoles as promising emitting
 materials for white OLEDs
;
_journal_issue                   22
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6706
_journal_paper_doi               10.1039/C9TC01059A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C H2 Cl2, 2(C46 H26 N4 O2 S)'
_chemical_formula_sum            'C93 H54 Cl2 N8 O4 S2'
_chemical_formula_weight         1482.46
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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Olex2 1.2
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2018-12-24 deposited with the CCDC.	2019-04-18 downloaded from the CCDC.
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_computing_cell_refinement
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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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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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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  -74.00   12.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
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  2 omega  -61.00   35.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808  -77.0000 -180.0000 96

  3 omega  -18.00   72.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   77.0000  -60.0000 90
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_diffrn_radiation_monochromator  graphite
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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            pink
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0802P)^2^+0.7278P] 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, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C93(H93A,H93B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C30(H30), C31(H31),
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;
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_olex2_submission_special_instructions 'No special instructions were received'