Synthesis and photophysics of thioindigo diimines and related compounds.
Boice, Geneviève; Patrick, Brian O.; McDonald, Robert; Bohne, Cornelia; Hicks, Robin; The Journal of organic chemistry 79 (2014) 9196–9205; doi:10.1021/jo501630f

data_4029952
_publ_section_title
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 Synthesis and photophysics of thioindigo diimines and related compounds.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9196
_journal_page_last               9205
_journal_paper_doi               10.1021/jo501630f
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C24 H28 N2 S2'
_chemical_formula_sum            'C24 H28 N2 S2'
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_computing_structure_solution    'SHELXD (Schneider & Sheldrick, 2002)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_exptl_crystal_description       fragment
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0863P)^2^+0.6522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
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_reflns_number_gt                2042
_reflns_number_total             2048
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jo501630f_si_002.cif
_cod_data_source_block           vic1253
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4029948--4029954.cif.
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_cod_database_code               4029952