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_2016021
_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          'C28 H18 S3'
_chemical_formula_moiety         'C28 H18 S3'
_chemical_formula_sum            'C28 H18 S3'
_chemical_formula_weight         450.60
_chemical_name_systematic
;
(<i>E</i>)-3'-[2-(anthracen-9-yl)ethenyl]-2,2':5',2''-terthiophene
;
_space_group_IT_number           2
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 68.415(5)
_cell_angle_gamma                84.837(6)
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_cell_length_b                   10.8005(9)
_cell_length_c                   12.0272(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     1095.51(17)
_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
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_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153.0(10)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4 CCD'
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0699
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
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_refine_diff_density_max         0.359
_refine_diff_density_min         -0.409
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3831
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_refine_ls_R_factor_all          0.0840
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+0.3839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
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_reflns_number_total             3831
_reflns_threshold_expression     I>2\s(I)
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