Oligothiophenes substituted with the thionitrile group: synthesis, characterization, and thin-film formation on gold substrates
Morgan, Ian S.; D'Aleo, Danielle N.; Hudolin, Marissa L.; Chen, Aicheng; Assoud, Abdeljalil; Jenkins, Hilary A.; MacKinnon, Craig D.; Journal of Materials Chemistry 19 (2009) 8162–; doi:10.1039/b908869e

data_7201323
_publ_section_title
;
 Oligothiophenes substituted with the thionitrile group: synthesis,
 characterization, and thin-film formation on gold substrates
;
_journal_issue                   43
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              8162
_journal_paper_doi               10.1039/b908869e
_journal_volume                  19
_journal_year                    2009
_chemical_formula_sum            'C9 H4 Br N S3'
_chemical_formula_weight         302.22
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 110.3690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.9434(15)
_cell_length_b                   4.6452(4)
_cell_length_c                   25.872(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2134.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            12838
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    4.394
_exptl_absorpt_correction_T_max  0.7785
_exptl_absorpt_correction_T_min  0.4736
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'APEX II'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         3122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+0.9094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0584
_reflns_number_gt                2775
_reflns_number_total             3122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908869e.txt
_cod_data_source_block           cdm-7_0ma
_cod_original_cell_volume        2134.3(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7201323