Pentaindenocorannulene and Tetraindenocorannulene: New Aromatic Hydrocarbon π Systems with Curvatures Surpassing That of C60
Edward A. Jackson; Brian D. Steinberg; Mihail Bancu; Atsushi Wakamiya; Lawrence T. Scott; Journal of the American Chemical Society 129 (2007) 484–485; doi:10.1021/ja067487h

data_4108994
_publ_contact_author_address
;
 Merkert Chemistry Center, Department of Chemistry, Boston College,
 Chestnut Hill, Massachusetts 02467-3860
;
_publ_contact_author_email       ' Lawrence.scott@bc.edu'
_publ_contact_author_fax         ' 617-552-6454'
_publ_contact_author_name        ' Lawrence T. Scott '
_publ_contact_author_phone       ' 617-552-8024'
_publ_section_title
;
 Pentaindenocorannulene and Tetraindenocorannulene: New Aromatic
 Hydrocarbon \p Systems with Curvatures Surpassing That of C60
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              484
_journal_page_last               485
_journal_paper_doi               10.1021/ja067487h
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         C50H20
_chemical_formula_sum            'C53.5 H24'
_chemical_formula_weight         666.73
_chemical_melting_point_gt       673
_chemical_name_common            pentaindenocorannulene
_chemical_name_systematic
; 
pentaindeno[1,2,3-bc; 1',2',3'-ef; 1'',2'',3''-hi; 
1'''',2'''',3''''-no]corannulene
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.190(5)
_cell_length_b                   27.376(8)
_cell_length_c                   14.093(4)
_cell_measurement_temperature    90(2)
_cell_volume                     6246(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_av_sigmaI/netI    0.1073
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20810
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9992
_exptl_absorpt_correction_T_min  0.9840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       needle
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         5693
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0944
_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^)+(0.1666P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2344
_refine_ls_wR_factor_ref         0.2542
_reflns_number_gt                4564
_reflns_number_total             5693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja067487hsi20061203_050200.cif
_cod_data_source_block           compd1
_cod_original_formula_sum        'C53.50 H24'
_cod_database_code               4108994