Solution-Processable Organic Semiconductors Featuring S-Shaped Dinaphthothienothiophene (S-DNTT): Effects of Alkyl Chain Length on Self-Organization and Carrier Transport Properties
Yamaguchi, Yuji; Kojiguchi, Yuka; Kawata, So; Mori, Tatsuya; Okamoto, Kazuo; Tsutsui, Masanori; Koganezawa, Tomoyuki; Katagiri, Hiroshi; Yasuda, Takuma; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c01740

data_4003572
_publ_section_title
;
 Solution-Processable Organic Semiconductors Featuring S-Shaped
 Dinaphthothienothiophene (S-DNTT): Effects of Alkyl Chain Length on
 Self-Organization and Carrier Transport Properties
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c01740
_journal_year                    2020
_chemical_formula_sum            'C34 H36 S2'
_chemical_formula_weight         508.75
_chemical_name_common            S-DNTT-6
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                82.946(9)
_cell_angle_beta                 77.081(8)
_cell_angle_gamma                80.005(6)
_cell_formula_units_Z            1
_cell_length_a                   7.2092(4)
_cell_length_b                   8.5332(8)
_cell_length_c                   11.1656(14)
_cell_measurement_reflns_used    2662
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.0710
_cell_measurement_theta_min      2.8940
_cell_volume                     656.80(11)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8713
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.941
_exptl_absorpt_coefficient_mu    0.225
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       plate
_exptl_crystal_F_000             272
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1009P)^2^+0.2332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2035
_reflns_number_total             2306
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c01740_si_003.cif
_cod_data_source_block           S-DNTT-6
_cod_database_code               4003572
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              75581
_shelx_hkl_checksum              37253