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_7237773
_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         'C25 H16 N4 S'
_chemical_formula_sum            'C25 H16 N4 S'
_chemical_formula_weight         404.48
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Olex2 1.2
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2018-06-20 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)
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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,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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  1 omega  -61.00   38.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
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  2 omega  -18.00   78.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
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  3 omega  -14.00   77.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   38.0000    0.0000 91
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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)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            orange
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+0.0647P] 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), C10(H10), C11(H11), C13(H13), C14(H14), C19(H19), C20(H20),
 C22(H22), C23(H23)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_shelx_res_checksum              16884
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_olex2_submission_special_instructions 'No special instructions were received'