2,5-Diaryltellurophenes: Effect of Electron-Donating and Electron-Withdrawing Groups on their Optoelectronic Properties.
Nagahora, Noriyoshi; Yahata, Shuhei; Goto, Shoko; Shioji, Kosei; Okuma, Kentaro; The Journal of organic chemistry 83 (2018) 1969–1975; doi:10.1021/acs.joc.7b02906

data_4034986
_publ_section_title
;
 2,5-Diaryltellurophenes: Effect of Electron-Donating and
 Electron-Withdrawing Groups on their Optoelectronic Properties.
;
_journal_issue                   4
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1969
_journal_page_last               1975
_journal_paper_doi               10.1021/acs.joc.7b02906
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         'C18 H13 N O Te'
_chemical_formula_sum            'C18 H13 N O Te'
_chemical_formula_weight         386.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                91.878(3)
_cell_angle_beta                 98.532(4)
_cell_angle_gamma                108.847(3)
_cell_formula_units_Z            4
_cell_length_a                   9.6198(7)
_cell_length_b                   11.0172(8)
_cell_length_c                   14.7869(14)
_cell_measurement_reflns_used    16316
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.269
_cell_volume                     1461.3(2)
_computing_cell_refinement       CrysAlicePro
_computing_data_collection       CrystalClear
_computing_data_reduction        CrysAlicePro
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  'Yadokari-XG 2011 (Wakita,Nemoto et al., 2011)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  Rigaku_Saturn
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16316
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.269
_exptl_absorpt_coefficient_mu    2.033
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 MULABS - Empirical Correction for Absorption Anisotropy.
 Blessing, R. H., Acta Cryst., A51, 33-38 (1995).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       platelet
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.258
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+24.6957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4633
_reflns_number_total             5290
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b02906_si_002.cif
_cod_data_source_block           tephen
_cod_database_code               4034986
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.823
_shelx_estimated_absorpt_t_max   0.905
_shelx_res_checksum              67305
_shelx_hkl_checksum              63475