Flip-type disorder in 3-substituted 2,2':5',2''-terthiophenes
Wagner, Paweł; Officer, David L.; Kubicki, Maciej; Acta Crystallographica Section C 63 (2007) o400–o404; doi:10.1107/S0108270107024699

data_2016023
_publ_section_title
;
 Flip-type disorder in 3-substituted 2,2':5',2''-terthiophenes
;
_journal_coeditor_code           DN3048
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o400
_journal_page_last               o404
_journal_paper_doi               10.1107/S0108270107024699
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H18 O2 S3'
_chemical_formula_moiety         'C22 H18 O2 S3'
_chemical_formula_sum            'C22 H18 O2 S3'
_chemical_formula_weight         410.54
_chemical_name_systematic
;
(<i>E</i>)-3'-[2-(3,4-dimethoxyphenyl)ethenyl]-2,2':5',2''-terthiophene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 91.840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.9340(10)
_cell_length_b                   27.268(5)
_cell_length_c                   7.5192(7)
_cell_measurement_reflns_used    225
_cell_measurement_temperature    153.0(10)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      4
_cell_volume                     3880.1(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics
'Stereochemical Workstation Operation Manual (Siemens, 1989)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            20681
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.518
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6812
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_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+3.3853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                5330
_reflns_number_total             6812
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3048.cif
_cod_data_source_block           III
_cod_original_cell_volume        3880.4(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016023
_cod_database_fobs_code          2016023