Influences of Structural Modification of S, N-Hexacenes on the Morphology and OFET Characteristics.
Huang, Yi-Fan; Wang, Chun-Kai; Lai, Bo-Han; Chung, Chin-Lung; Chen, Chin-Yi; Ciou, Guan-Ting; Wong, Ken-Tsung; Wang, Chien-Lung; ACS applied materials & interfaces 11 (2019) 21756–21765; doi:10.1021/acsami.9b04284

data_4514454
_publ_section_title
;
 Influences of Structural Modification of S, N-Hexacenes on the Morphology
 and OFET Characteristics.
;
_journal_issue                   24
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              21756
_journal_page_last               21765
_journal_paper_doi               10.1021/acsami.9b04284
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'C42 H46 N2 S4'
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_space_group_name_Hall           '-P 2yn'
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_symmetry_space_group_name_Hall  '-P 2yn'
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_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
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_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.2496
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_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_Laue_measured_fraction_full 0.993
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_diffrn_reflns_point_group_measured_fraction_full 0.993
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_diffrn_reflns_theta_max         67.994
_diffrn_reflns_theta_min         3.355
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.606
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_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6678
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1010P)^2^+2.0727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
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_reflns_number_total             6678
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b04284_si_006.cif
_cod_data_source_block           ic18053
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_shelx_shelxl_version_number     2017/1
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_shelx_hkl_checksum              58441