Stable and Soluble Oligo(3,4-ethylenedioxythiophene)s End-Capped with Alkyl Chains
Mathieu Turbiez; Pierre Frère; Jean Roncali; Journal of Organic Chemistry 68 (2003) 5357–5360; doi:10.1021/jo0345493

data_4022484
_publ_section_title
;
 Stable and Soluble Oligo(3,4-ethylenedioxythiophene)s
 End-Capped with Alkyl Chains
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5357
_journal_page_last               5360
_journal_paper_doi               10.1021/jo0345493
_journal_volume                  68
_journal_year                    2003
_chemical_formula_sum            'C30 H38 O6 S3'
_chemical_formula_weight         590.78
_chemical_melting_point          473.15
_chemical_name_systematic
;
  5,5''-Bis(n-hexyl)-2,2':5,2''-ter(3,4-ethylenedioxythiophene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.270(10)
_cell_angle_beta                 104.640(10)
_cell_angle_gamma                89.430(10)
_cell_formula_units_Z            2
_cell_length_a                   4.920(10)
_cell_length_b                   37.11(5)
_cell_length_c                   8.360(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1474(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.738
_diffrn_measured_fraction_theta_max 0.738
_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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.1017
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5479
_diffrn_reflns_theta_full        23.85
_diffrn_reflns_theta_max         23.85
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.293
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0579
_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^)+(0.0661P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                2083
_reflns_number_total             3377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0345493si20030509_054112.cif
_cod_data_source_block           3E
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '200_degC' was changed to '473.15' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4022484