Impact of bulky phenylalkyl substituents on the air-stable n-channel transistors of birhodanine analogues
Iijima, Kodai; Le Gal, Yann; Lorcy, Dominique; Mori, Takehiko; RSC Advances 8 (2018) 18400–; doi:10.1039/C8RA03362E

data_7230691
_publ_section_title
;
 Impact of bulky phenylalkyl substituents on the air-stable n-channel
 transistors of birhodanine analogues
;
_journal_issue                   33
_journal_name_full               'RSC Advances'
_journal_page_first              18400
_journal_paper_doi               10.1039/C8RA03362E
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C20 H14 N2 S6'
_chemical_formula_sum            'C20 H14 N2 S6'
_chemical_formula_weight         474.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_block_doi                 10.5517/ccdc.csd.cc1zln5d
_audit_update_record
;
2018-04-06 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.4657(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   11.9840(3)
_cell_length_b                   4.79313(10)
_cell_length_c                   18.2901(4)
_cell_measurement_reflns_used    6736
_cell_measurement_temperature    271
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      3.81
_cell_volume                     1017.29(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      271
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10789
_diffrn_reflns_theta_full        68.19
_diffrn_reflns_theta_max         68.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.282
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             488.00
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1860
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0547P)^2^+1.1667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                1389
_reflns_number_total             1860
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8ra03362e2.cif
_cod_data_source_block           SS-Bn
_cod_database_code               7230691