Electronegative oligothiophenes based on a hexafluorocyclopentene-annelated thiophene unit.
Ie, Yutaka; Umemoto, Yoshikazu; Kaneda, Takahiro; Aso, Yoshio; Organic letters 8 (2006) 5381–5384; doi:10.1021/ol062238j

data_1506281
_publ_section_title
;
 Electronegative oligothiophenes based on a
 hexafluorocyclopentene-annelated thiophene unit.
;
_journal_issue                   23
_journal_name_full               'Organic letters'
_journal_page_first              5381
_journal_page_last               5384
_journal_paper_doi               10.1021/ol062238j
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C15 H6 F6 S3 '
_chemical_formula_sum            'C15 H6 F6 S3'
_chemical_formula_weight         396.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.684(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.461(1)
_cell_length_b                   5.7223(3)
_cell_length_c                   17.076(1)
_cell_measurement_reflns_used    14001
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.7
_cell_volume                     1500.49(15)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13591
_diffrn_reflns_theta_max         27.42
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.47
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2760
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0562P)^2^+1.5699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                2760
_reflns_number_total             3408
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ol062238jsi20060909_044758.cif
_cod_data_source_block           yu5620_
_cod_original_cell_volume        1500.5(2)
_cod_original_formula_sum        'C15 H6 F6 S3 '
_cod_database_code               1506281