Synthesis and Structural, Electronic, and Optical Properties of Oligo(thienylfuran)s in Comparison with Oligothiophenes and Oligofurans
Yasuo Miyata; Tohru Nishinaga; Koichi Komatsu; Journal of Organic Chemistry 70 (2005) 1147–1153; doi:10.1021/jo048282z

data_4020075
_publ_section_title
;
Synthesis and Structural, Electronic, and Optical Properties of
 Oligo(thienylfuran)s in Comparison with  Oligothiophenes and Oligofurans
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1147
_journal_page_last               1153
_journal_paper_doi               10.1021/jo048282z
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C16 H10 O2 S2'
_chemical_formula_sum            'C16 H10 O2 S2'
_chemical_formula_weight         298.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.057(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   5.6757(10)
_cell_length_b                   21.665(4)
_cell_length_c                   16.651(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2042.3(6)
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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  0.0892
_diffrn_reflns_av_sigmaI/netI    0.1388
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11120
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.9809
_exptl_absorpt_correction_T_min  0.9265
_exptl_absorpt_correction_type   emprical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         3963
_refine_ls_number_restraints     344
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2019
_refine_ls_wR_factor_ref         0.2264
_reflns_number_gt                1911
_reflns_number_total             3963
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020075