Influence of alkyl chain length on the solid-state properties and transistor performance of BN-substituted tetrathienonaphthalenes
Xiao-Ye Wang; Fang-Dong Zhuang; Xu Zhou; Dong-Chu Yang; Jie-Yu Wang; Jian Pei; Journal of Materials Chemistry C 2 (2014) 8152–8161; doi:10.1039/C4TC01369G

data_7233862
_publ_section_title
;
 Influence of alkyl chain length on the solid-state properties and
 transistor performance of BN-substituted tetrathienonaphthalenes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8152
_journal_page_last               8161
_journal_paper_doi               10.1039/C4TC01369G
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C32 H40 B N S4'
_chemical_formula_sum            'C32 H40 B N S4'
_chemical_formula_weight         577.70
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                86.994(4)
_cell_angle_beta                 83.691(4)
_cell_angle_gamma                82.603(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5956(3)
_cell_length_b                   10.7442(5)
_cell_length_c                   18.2411(8)
_cell_measurement_reflns_used    5915
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.5180
_cell_measurement_theta_min      3.6600
_cell_volume                     1466.19(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.8209
_diffrn_measurement_details
;
  1 omega   21.00   47.00   1.0000    2.4600
omega____ theta____ kappa____ phi______ frames
    -        8.8364  -99.0000   90.0000 26
  2 omega   33.00   70.00   1.0000    2.4600
omega____ theta____ kappa____ phi______ frames
    -        8.8364   38.0000  -90.0000 37
  3 omega  -51.00    0.00   1.0000    2.4600
omega____ theta____ kappa____ phi______ frames
    -       -9.6957   98.0000  149.0000 51
  4 omega  -17.00   30.00   1.0000    2.4600
omega____ theta____ kappa____ phi______ frames
    -       -9.6957  -99.0000   30.0000 47
  5 omega  -35.00   51.00   1.0000    2.4600
omega____ theta____ kappa____ phi______ frames
    -       -9.6957   38.0000   30.0000 86
  6 omega  -76.00   37.00   1.0000    2.4600
omega____ theta____ kappa____ phi______ frames
    -       -9.6957  -19.0000 -180.0000 113
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0278392000
_diffrn_orient_matrix_UB_12      0.0651016000
_diffrn_orient_matrix_UB_13      0.0039823000
_diffrn_orient_matrix_UB_21      0.0373127000
_diffrn_orient_matrix_UB_22      0.0123442000
_diffrn_orient_matrix_UB_23      -0.0366289000
_diffrn_orient_matrix_UB_31      -0.0824465000
_diffrn_orient_matrix_UB_32      -0.0069161000
_diffrn_orient_matrix_UB_33      -0.0132392000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12662
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.83
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.9661
_exptl_absorpt_correction_T_min  0.9338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+0.6080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                4923
_reflns_number_total             5625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000003.cif
_cod_data_source_block           PCOD1000003
_cod_original_cell_volume        1466.19(12)
_cod_database_code               7233862