Triarylamines Designed to Form Molecular Glasses. Derivatives of Tris(p-terphenyl-4-yl)amine with Multiple Contiguous Phenyl Substituents
Gagnon, Eric; Maris, Thierry; Wuest,James D; Organic Letters 12 (2010) 404–407; doi:10.1021/ol902841c

data_1501543
_publ_section_title
;
 Triarylamines Designed to Form Molecular Glasses. Derivatives of
 Tris(p-terphenyl-4-yl)amine with Multiple Contiguous Phenyl Substituents
;
_journal_name_full               'Organic Letters'
_journal_page_first              404
_journal_page_last               407
_journal_paper_doi               10.1021/ol902841c
_journal_volume                  12
_journal_year                    2010
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C126 H87 N, 13(C4 H8 O)'
_chemical_formula_sum            'C178 H191 N O13'
_chemical_formula_weight         2552.32
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 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
_cell_angle_beta                 95.523(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.8098(13)
_cell_length_b                   10.8804(9)
_cell_length_c                   40.022(3)
_cell_measurement_reflns_used    24997
_cell_measurement_temperature    150
_cell_measurement_theta_max      49.49
_cell_measurement_theta_min      2.96
_cell_volume                     7285.9(10)
_computing_cell_refinement       'SAINT V7.60A(Bruker AXS, 2008)'
_computing_data_collection       'APEX2  (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.60A(Bruker AXS, 2008)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating A?de'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            111175
_diffrn_reflns_theta_full        55.74
_diffrn_reflns_theta_max         55.74
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.9618
_exptl_absorpt_correction_T_min  0.7951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    '?t measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2740
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Friedel Pairs merged'
_refine_ls_extinction_method     ?ne
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1627
_refine_ls_number_reflns         9307
_refine_ls_number_restraints     1106
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1381P)^2^+5.4434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2068
_refine_ls_wR_factor_ref         0.2188
_reflns_number_gt                8139
_reflns_number_total             9307
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           gage42
_cod_original_cell_volume        7286.0(10)
_cod_original_sg_symbol_H-M      Pn
_cod_database_code               1501543