18,18'-Dihexyl[9,9']biphenanthro[9,10-b]triphenylene: Construction and Consequences of a Profoundly Hindered Aryl-Aryl Single Bond
Cameron L. Hilton; Jeremy M. Crowfoot; Pawel Rempala; Benjamin T. King; Journal of the American Chemical Society 130 (2008) 13392–13399; doi:10.1021/ja803396n

data_4108427
_publ_section_title
;
 18,18'-Dihexyl[9,9']biphenanthro[9,10-b]triphenylene: Construction and
 Consequences of a Profoundly Hindered Aryl-Aryl Single Bond
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13392
_journal_page_last               13399
_journal_paper_doi               10.1021/ja803396n
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C75 H61'
_chemical_formula_weight         962.24
_chemical_name_systematic
; 
 18,18'-Di-n-hexyl[9,9']Bi[phenanthro[9,10-b]triphenylenyl]  
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.888(3)
_cell_angle_beta                 96.430(3)
_cell_angle_gamma                94.489(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9148(15)
_cell_length_b                   13.982(2)
_cell_length_c                   21.420(4)
_cell_measurement_reflns_used    246
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      0.5
_cell_volume                     2548.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_sigmaI/netI    0.0995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28421
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9972
_exptl_absorpt_correction_T_min  0.9689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       needle
_exptl_crystal_F_000             1022
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         9240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                5390
_reflns_number_total             9240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja803396n_si_004.cif
_cod_data_source_block           ch240_0m
_cod_original_cell_volume        2548.0(7)
_cod_database_code               4108427