Naphthodithiophenediimide (NDTI): Synthesis, Structure, and Applications
Yuta Fukutomi; Masahiro Nakano; Jian-Yong Hu; Itaru Osaka; Kazuo Takimiya; Journal of the American Chemical Society 135 (2013) 11445–11448; doi:10.1021/ja404753r

data_4120236
_publ_section_title
;
 Naphthodithiophenediimide (NDTI): Synthesis, Structure, and Applications
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11445
_journal_page_last               11448
_journal_paper_doi               10.1021/ja404753r
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C34 H38 N2 O4 S2'
_chemical_formula_sum            'C34 H38 N2 O4 S2'
_chemical_formula_weight         602.78
_chemical_melting_point          561(1)
_chemical_name_common            C8-NDTI
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.224(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.91(2)
_cell_length_b                   5.089(6)
_cell_length_c                   18.16(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1484(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_sigmaI/netI    0.1450
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7949
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.9978
_exptl_absorpt_correction_T_min  0.9569
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3420
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1838
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.2246
_reflns_number_gt                1493
_reflns_number_total             3420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja404753r_si_001.cif
_cod_data_source_block           C8-NDTI
_cod_original_cell_volume        1485(3)
_cod_database_code               4120236