N-Alkyl functionalized barbituric and thiobarbituric acid bithiophene derivatives for vacuum deposited n-channel OFETs
Ying Shu; Annabel Mikosch; Kevin N. Winzenberg; Peter Kemppinen; Christopher D. Easton; Ante Bilic; Craig M. Forsyth; Christopher J. Dunn; Th. Birendra Singh; Gavin E. Collis; Journal of Materials Chemistry C 2 (2014) 3895–3899; doi:10.1039/C4TC00002A

data_7233685
_publ_section_title
;
 N-Alkyl functionalized barbituric and thiobarbituric acid bithiophene
 derivatives for vacuum deposited n-channel OFETs
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3895
_journal_page_last               3899
_journal_paper_doi               10.1039/C4TC00002A
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C26 H26 N4 O6 S2'
_chemical_formula_sum            'C26 H26 N4 O6 S2'
_chemical_formula_weight         554.63
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.938(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.0394(3)
_cell_length_b                   27.5017(17)
_cell_length_c                   8.9894(6)
_cell_measurement_reflns_used    4819
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.10
_cell_measurement_theta_min      2.72
_cell_volume                     1236.74(13)
_computing_cell_refinement       'Bruker APEX2 v2012.2 (Bruker AXS, 2012)'
_computing_data_collection       'Bruker APEX2 v2012.2 (Bruker AXS, 2012)'
_computing_data_reduction        'Bruker APEX2 v2012.2 (Bruker AXS, 2012)'
_computing_molecular_graphics    X-Seed/POVRay
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker X8 APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11858
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.23
_diffrn_reflns_theta_min         2.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3643
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+0.6027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                3133
_reflns_number_total             3643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2014-2-3895-2.cif
_cod_data_source_block           mx118_12
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7233685