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_2311823
_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          'C25 H22 Br2 S2'
_chemical_formula_moiety         'C25 H22 Br2 S2'
_chemical_formula_sum            'C25 H22 Br2 S2'
_chemical_formula_weight         546.37
_chemical_name_systematic
3,6-Dibromo-2-(4-<i>tert</i>-butylphenyl)-5-(4-methylstyryl)thieno[3,2-<i>b</i>]thiophene
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
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Olex2 1.2
(compiled 2014.02.17 svn.r2891 for OlexSys, GUI svn.r4773)
;
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_cell_angle_gamma                92.192(13)
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_cell_length_c                   12.1711(16)
_cell_measurement_reflns_used    12025
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_cell_measurement_theta_max      29.0730
_cell_measurement_theta_min      3.0810
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;
(CrysAlisPro; Agilent, 2012)
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_computing_data_collection
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(CrysAlisPro; Agilent, 2012)
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(CrysAlisPro; Agilent, 2012)
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Agilent SuperNova diffractometer (Single source at offset, Eos detector)
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_max         26.37
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;
(CrysAlisPro; Agilent, 2012)
;
_exptl_crystal_colour            yellow
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_min          0.15
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_refine_ls_number_reflns         4543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0240
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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^)+(0.0284P)^2^+1.0210P] 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_database_code               2311823