α-Modified Naphthodithiophene Diimides—Molecular Design Strategy for Air-Stable n-Channel Organic Semiconductors
Nakano, Masahiro; Osaka, Itaru; Hashizume, Daisuke; Takimiya, Kazuo; Chemistry of Materials 27 (2015) 6418–; doi:10.1021/acs.chemmater.5b02601

data_4003187
_publ_section_title
;
 \a-Modified Naphthodithiophene Diimides---Molecular Design Strategy for
 Air-Stable n-Channel Organic Semiconductors
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6418
_journal_paper_doi               10.1021/acs.chemmater.5b02601
_journal_volume                  27
_journal_year                    2015
_chemical_formula_moiety         'C48 H44 F6 N2 O4 S2'
_chemical_formula_sum            'C48 H44 F6 N2 O4 S2'
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_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
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_cell_angle_beta                 95.034(16)
_cell_angle_gamma                90.919(19)
_cell_formula_units_Z            1
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_cell_length_b                   13.444(3)
_cell_length_c                   16.816(6)
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_cell_volume                     1019.7(6)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_molecular_graphics    SHELXLE
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_Laue_measured_fraction_full 0.988
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_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.988
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.275
_diffrn_reflns_theta_min         1.592
_diffrn_source                   'Fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 MULABS - Empirical Correction for Absorption Anisotropy.
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            Red
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_exptl_crystal_size_min          0.024
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_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1792
_refine_ls_R_factor_gt           0.0956
_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^)+(0.1427P)^2^+1.6758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             3932
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        1019.8(6)
_cod_database_code               4003187
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_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              30601
_shelx_hkl_checksum              18671