Star-shaped pyrrole-fused tetrathiafulvalene oligomers: synthesis and redox, self-assembling, and conductive properties.
Takase, Masayoshi; Yoshida, Naofumi; Nishinaga, Tohru; Iyoda, Masahiko; Organic letters 13 (2011) 3896–3899; doi:10.1021/ol2014279

data_1502296
_publ_section_title
;
 Star-shaped pyrrole-fused tetrathiafulvalene oligomers: synthesis and
 redox, self-assembling, and conductive properties.
;
_journal_issue                   15
_journal_name_full               'Organic letters'
_journal_page_first              3896
_journal_page_last               3899
_journal_paper_doi               10.1021/ol2014279
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C54 H63 N3 S18'
_chemical_formula_weight         1331.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                96.488(4)
_cell_angle_beta                 91.367(4)
_cell_angle_gamma                114.487(4)
_cell_formula_units_Z            4
_cell_length_a                   14.318(3)
_cell_length_b                   14.580(3)
_cell_length_c                   33.480(7)
_cell_measurement_temperature    93(2)
_cell_volume                     6300(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_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  0.1475
_diffrn_reflns_av_sigmaI/netI    0.4540
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            26658
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.9743
_exptl_absorpt_correction_T_min  0.7800
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1381
_refine_ls_number_reflns         20608
_refine_ls_number_restraints     595
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.3186
_refine_ls_R_factor_gt           0.1044
_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^)+(0.0919P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1944
_refine_ls_wR_factor_ref         0.2993
_reflns_number_gt                5817
_reflns_number_total             20608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol2014279_si_002.cif
_cod_data_source_block           p-1
_cod_database_code               1502296