Tuning the energy level of TAPC: crystal structure and photophysical and electrochemical properties of 4,4'-(cyclohexane-1,1-diyl)bis[<i>N</i>,<i>N</i>-bis(4-methoxyphenyl)aniline]
Lee, Sunhee; Kwak, Soyoung; Lee, Keumhee; Kim, Byung Gi; Kim, Minseong; Wang, Dong Hwan; Han, Won-Sik; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619007101

data_2021670
_publ_section_title
;
 Tuning the energy level of TAPC: crystal structure and photophysical and
 electrochemical properties of
 4,4'-(cyclohexane-1,1-diyl)bis[<i>N</i>,<i>N</i>-bis(4-methoxyphenyl)aniline]
;
_journal_coeditor_code           QP3026
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619007101
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C46 H46 N2 O4'
_chemical_formula_moiety         'C46 H46 N2 O4'
_chemical_formula_sum            'C46 H46 N2 O4'
_chemical_formula_weight         690.85
_chemical_name_systematic
;
4,4'-(Cyclohexane-1,1-diyl)bis[<i>N</i>,<i>N</i>-bis(4-methoxyphenyl)aniline]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                84.996(2)
_cell_angle_beta                 88.444(2)
_cell_angle_gamma                67.500(2)
_cell_formula_units_Z            4
_cell_length_a                   13.1586(5)
_cell_length_b                   13.1881(6)
_cell_length_c                   23.6681(12)
_cell_measurement_reflns_used    9815
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.095
_cell_measurement_theta_min      2.3055
_cell_volume                     3780.1(3)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b) and WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            140302
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.585
_diffrn_reflns_theta_min         2.107
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       Block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         19056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0698
_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^)+(0.0260P)^2^+1.7687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                11070
_reflns_number_total             19056
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qp3026sup1.cif
_cod_data_source_block           I
_cod_database_code               2021670
_cod_database_fobs_code          2021670
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              12658
_shelx_res_checksum              4692