Dinaphthothiepine Bisimide and Its Sulfoxide: Soluble Precursors for Perylene Bisimide.
Hayakawa, Sakiho; Matsuo, Kyohei; Yamada, Hiroko; Fukui, Norihito; Shinokubo, Hiroshi; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c04096

data_4135080
_publ_section_title
;
 Dinaphthothiepine Bisimide and Its Sulfoxide: Soluble Precursors for
 Perylene Bisimide.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c04096
_journal_year                    2020
_chemical_formula_moiety         'C32 H26 N2 O4 S'
_chemical_formula_sum            'C32 H26 N2 O4 S'
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_cell_angle_gamma                85.816(4)
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_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
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_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
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_diffrn_ambient_temperature      93(2)
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_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.985
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_exptl_absorpt_correction_T_min  0.82276
_exptl_absorpt_correction_type   multi-scan
_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_colour            yellow
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_exptl_crystal_description       prism
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_exptl_crystal_size_min          0.01
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_refine_diff_density_min         -0.414
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.002
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0750P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             6534
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_hkl_checksum              12777