Naphtho[2,3-b]thiophene diimide (NTI): a mono-functionalisable core-extended naphthalene diimide for electron-deficient architectures
Wangqiao Chen; Masahiro Nakano; Ji-Hoon Kim; Kazuo Takimiya; Qichun Zhang; Journal of Materials Chemistry C 4 (2016) 8879–8883; doi:10.1039/C6TC03476D

data_7235030
_publ_section_title
;
 Naphtho[2,3-b]thiophene diimide (NTI): a mono-functionalisable
 core-extended naphthalene diimide for electron-deficient architectures
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8879
_journal_page_last               8883
_journal_paper_doi               10.1039/C6TC03476D
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C32 H38 N2 O4 S'
_chemical_formula_weight         546.70
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.2752(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.7114(4)
_cell_length_b                   4.96590(10)
_cell_length_c                   26.7513(5)
_cell_measurement_reflns_used    26730
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.195
_cell_measurement_theta_min      3.305
_cell_volume                     2884.20(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            48600
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_T_max  0.9870
_exptl_absorpt_correction_T_min  0.5074
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.464
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5236
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.539
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.001
_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          0.1910
_refine_ls_wR_factor_ref         0.2025
_reflns_number_gt                4060
_reflns_number_total             5236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-8879.cif
_cod_data_source_block           ydkr
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7235030