Evaluation of semiconducting molecular thin films solution-processed via the photoprecursor approach: the case of hexyl-substituted thienoanthracenes
Cassandre Quinton; Mitsuharu Suzuki; Yoshitaka Kaneshige; Yuki Tatenaka; Chiho Katagiri; Yuji Yamaguchi; Daiki Kuzuhara; Naoki Aratani; Ken-ichi Nakayama; Hiroko Yamada; Journal of Materials Chemistry C 3 (2015) 5995–6005; doi:10.1039/C5TC00794A

data_7234273
_publ_section_title
;
 Evaluation of semiconducting molecular thin films solution-processed via
 the photoprecursor approach: the case of hexyl-substituted
 thienoanthracenes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5995
_journal_page_last               6005
_journal_paper_doi               10.1039/C5TC00794A
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C48 H58 O2 S4, 0.5(C6 H14)'
_chemical_formula_sum            'C51 H65 O2 S4'
_chemical_formula_weight         838.27
_chemical_name_common            C6-ATTDK
_chemical_name_systematic
;        
2,5,9,12-Tetrahexyl-7,14-dihydro-7,14-ethanoanthra
[1,2-b:4,3-b?:5,6-b??:8,7-b???]tetrathiophene-15,16-dione
;
_chemical_properties_physical    Light-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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
_cell_angle_alpha                104.6590(10)
_cell_angle_beta                 96.3200(10)
_cell_angle_gamma                103.8200(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9591(3)
_cell_length_b                   11.8130(3)
_cell_length_c                   19.6453(5)
_cell_measurement_reflns_used    24191
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.03
_cell_volume                     2349.57(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40866
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.9952
_exptl_absorpt_correction_T_min  0.9558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Abscor (RIGAKU, 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10762
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1057P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1930
_reflns_number_gt                6811
_reflns_number_total             10762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-5995.cif
_cod_data_source_block           C6-ATTDK
_cod_database_code               7234273