Superaromatic Terpyridines: Hexa-peri-hexabenzocoronenes with Tridentate Functionality
Frances A. Murphy; Sylvia M. Draper; Journal of Organic Chemistry 75 (2010) 1862–1870; doi:10.1021/jo902526u

data_4025304
_publ_section_title
;
 Superaromatic Terpyridines: Hexa-peri-hexabenzocoronenes with Tridentate
 Functionality
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1862
_journal_page_last               1870
_journal_paper_doi               10.1021/jo902526u
_journal_volume                  75
_journal_year                    2010
_chemical_formula_sum            'C H I'
_chemical_formula_weight         139.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.0410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            182
_cell_length_a                   30.2468(19)
_cell_length_b                   18.3785(11)
_cell_length_c                   17.2888(11)
_cell_measurement_temperature    273(2)
_cell_volume                     9557.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42282
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    14.743
_exptl_crystal_density_diffrn    4.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10920
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         6658
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1262P)^2^+38.7583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.2202
_reflns_number_gt                4725
_reflns_number_total             6658
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo902526u_si_002.cif
_cod_data_source_block           datam
_cod_database_code               4025304