Synthesis and Self-Organization of α,ω-Substituted Oligothiophenes with Long, Branched Alkyl Substituents
Ellinger, Stefan; Ziener, Ulrich; Thewalt, Ulf; Landfester, Katharina; Möller, Martin; Chemistry of Materials 19 (2007) 1070–; doi:10.1021/cm062589s

data_4001319
_publ_contact_author
;
        Ulrich Ziener
        Department of Organic Chemistry III
        University of Ulm
        D-89069 Ulm, Germany
;
_publ_section_title
;
 Synthesis and Self-Organization of \a,\w-Substituted Oligothiophenes with
 Long, Branched Alkyl Substituents
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1070
_journal_paper_doi               10.1021/cm062589s
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'C16 H16 Br2 O4 S2'
_chemical_formula_weight         496.23
_chemical_name_systematic
;
2-(5-bromothioph-2-yl)-2-(2-(5-bromothiophen-2-yl)-
1,3-dioxolan-2-yl)ethyl)-1,3-dioxolane
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and manual editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.424(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.403(3)
_cell_length_b                   5.8078(5)
_cell_length_c                   17.032(2)
_cell_measurement_reflns_used    3118
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      52.1
_cell_measurement_theta_min      3.3
_cell_volume                     1761.1(4)
_computing_cell_refinement       'IPDS software (STOE, 1997)'
_computing_data_collection       'IPDS software (STOE, 1997)'
_computing_data_reduction        'IPDS software (STOE, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Johnson & Burnett, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'STOE IPDS system'
_diffrn_measurement_method       'imaging plate'
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6530
_diffrn_reflns_theta_full        25.84
_diffrn_reflns_theta_max         25.84
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    4.858
_exptl_absorpt_correction_T_max  0.5933
_exptl_absorpt_correction_T_min  0.3648
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00000(18)
_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   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          2.998
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                1156
_reflns_number_total             1624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm062589ssi20061030_122227.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4001319