Synthesis and Characterization of Novel Triarylamine Derivatives with Dimethylamino Substituents for Application in Optoelectronic Devices.
Wu, Jung-Tsu; Lin, Hsiang-Ting; Liou, Guey-Sheng; ACS applied materials & interfaces 11 (2019) 14902–14908; doi:10.1021/acsami.9b00402

data_4514527
_publ_section_title
;
 Synthesis and Characterization of Novel Triarylamine Derivatives with
 Dimethylamino Substituents for Application in Optoelectronic Devices.
;
_journal_issue                   16
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              14902
_journal_page_last               14908
_journal_paper_doi               10.1021/acsami.9b00402
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'C42 H42 N4 O2'
_chemical_formula_weight         634.79
_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-2017/1
_cell_angle_alpha                87.653(6)
_cell_angle_beta                 84.603(6)
_cell_angle_gamma                70.838(7)
_cell_formula_units_Z            4
_cell_length_a                   11.0103(9)
_cell_length_b                   15.2608(10)
_cell_length_c                   22.0780(16)
_cell_measurement_reflns_used    4614
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.9290
_cell_measurement_theta_min      3.2460
_cell_volume                     3488.4(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.2496
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22040
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.872
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0080(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.384
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         12191
_refine_ls_number_restraints     506
_refine_ls_restrained_S_all      1.545
_refine_ls_R_factor_all          0.1657
_refine_ls_R_factor_gt           0.0959
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2405
_refine_ls_wR_factor_ref         0.2746
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6811
_reflns_number_total             12191
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b00402_si_003.cif
_cod_data_source_block           ic19161
_cod_database_code               4514527
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              1513
_shelx_hkl_checksum              95588