Correlation between Crystal Structure and Mobility in Organic Field-Effect Transistors Based on Single Crystals of Tetrathiafulvalene Derivatives
Marta Mas-Torrent; Peter Hadley; Stefan T. Bromley; Xavi Ribas; Judit Tarrés; Montserrat Mas; Elies Molins; Jaume Veciana; Concepció Rovira; Journal of the American Chemical Society 126 (2004) 8546–8553; doi:10.1021/ja048342i

data_4112739
_publ_section_title
;
 Correlation between Crystal Structure and Mobility in Organic
 Field-Effect Transistors Based on Single Crystals of Tetrathiafulvalene
 Derivatives
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8546
_journal_page_last               8553
_journal_paper_doi               10.1021/ja048342i
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C5 H3 S3'
_chemical_formula_weight         159.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 110.118(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9760(10)
_cell_length_b                   4.10900(10)
_cell_length_c                   10.9270(10)
_cell_measurement_temperature    293(2)
_cell_volume                     589.22(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.70926
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1786
_diffrn_reflns_theta_full        30.37
_diffrn_reflns_theta_max         30.37
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.124
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_F_000             324
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1785
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.174
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.0600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                1179
_reflns_number_total             1785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja048342isi20040323_110311.cif
_cod_data_source_block           ju5
_cod_database_code               4112739