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_4108995
_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         C44H18
_chemical_formula_sum            'C44 H18'
_chemical_formula_weight         546.58
_chemical_melting_point_gt       673
_chemical_name_common            tetraindenocorannulene
_chemical_name_systematic
; 
tetraindeno[1,2,3-bc; 1',2',3'-ef; 
1'',2'',3''-hi; 1''',2''',3'''-kl]corannulene
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   8.555(3)
_cell_length_b                   26.233(8)
_cell_length_c                   11.072(3)
_cell_measurement_reflns_used    6006
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.5050
_cell_measurement_theta_min      2.3792
_cell_volume                     2484.8(13)
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Saturn70 CCD (4x4 bin mode) with MicroMax-007
;
_diffrn_measurement_method       dtprofit.ref
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15371
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_correction_T_min  0.9917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Jacobson, R. (1998) Private communication'
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       needle
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0376P)^2^+2.4265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                2025
_reflns_number_total             2238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja067487hsi20061203_050216.cif
_cod_data_source_block           compd2
_cod_original_cell_volume        2485.0(13)
_cod_database_code               4108995