Stacking patterns of thieno[3,2-b]thiophenes functionalized by sequential palladium-catalyzed Suzuki and Heck cross-coupling reactions.
Nguyen, Hien; Nguyen Bich, Ngan; Dang, Tung T.; Van Meervelt, Luc; Acta crystallographica. Section C, Structural chemistry 70 (2014) 895–899; doi:10.1107/S2053229614018683

data_2311821
_publ_section_title
;
 Stacking patterns of thieno[3,2-b]thiophenes functionalized by sequential
 palladium-catalyzed Suzuki and Heck cross-coupling reactions.
;
_journal_coeditor_code           LG3143
_journal_issue                   'Pt 9'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              895
_journal_page_last               899
_journal_paper_doi               10.1107/S2053229614018683
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C28 H22 Br2 S2'
_chemical_formula_moiety         'C28 H22 Br2 S2'
_chemical_formula_sum            'C28 H22 Br2 S2'
_chemical_formula_weight         582.40
_chemical_name_systematic
3,6-Dibromo-5-(4-<i>tert</i>-butylstyryl)2-(naphthalen-1-yl)thieno[3,2-<i>b</i>]thiophene
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
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_computing_cell_refinement
;
CrysAlisPro, Version 1.171.36.28 (Agilent, 2012)
;
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CrysAlisPro, Version 1.171.36.28 (Agilent, 2012)
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CrysAlisPro, Version 1.171.36.28 (Agilent, 2012)
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;
Agilent SuperNova diffractometer (Single source at offset, Eos detector)
;
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_type           MoK\a
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;
(CrysAlisPro; Agilent, 2012)
;
_exptl_crystal_colour            orange
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_refine_ls_number_reflns         4962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+1.8507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           I
_cod_original_cell_volume        2427.13(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311821