N,N'-Dihydrotetraazapentacenes (DHTA) in thin film transistors
Fabian Paulus; Benjamin D. Lindner; Hilmar Reiss; Frank Rominger; Andreas Leineweber; Yana Vaynzof; Henning Sirringhaus; Uwe H. F. Bunz; Journal of Materials Chemistry C 3 (2015) 1604–1609; doi:10.1039/C4TC02426E

data_7234088
_publ_section_title
;
 N,N'-Dihydrotetraazapentacenes (DHTA) in thin film transistors
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1604
_journal_page_last               1609
_journal_paper_doi               10.1039/C4TC02426E
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C40 H50 F2 N4 Si2'
_chemical_formula_weight         681.02
_chemical_name_common            'DHTA-F2 from solution (room temperature)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 107.673(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.845(2)
_cell_length_b                   13.5519(13)
_cell_length_c                   16.4737(18)
_cell_measurement_reflns_used    1561
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.62
_cell_measurement_theta_min      2.27
_cell_volume                     4008.6(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.767
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.767
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22654
_diffrn_reflns_point_group_measured_fraction_full 0.767
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         22.986
_diffrn_reflns_theta_min         1.883
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.9702
_exptl_absorpt_correction_T_min  0.8410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         5564
_refine_ls_number_restraints     503
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.0839
_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^)+(0.1613P)^2^+1.7645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2580
_refine_ls_wR_factor_ref         0.3194
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2548
_reflns_number_total             5564
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1000003.cif
_cod_data_source_block           PCOD1000003
_cod_original_cell_volume        4008.6(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7234088
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2014-3
_shelx_res_checksum              76514