Curve-Structured Phenalenyl Chemistry: Synthesis, Electronic Structure, and Bowl-Inversion Barrier of a Phenalenyl-Fused Corannulene Anion
Shinsuke Nishida; Yasushi Morita; Akira Ueda; Tadahiro Kobayashi; Kozo Fukui; Kanako Ogasawara; Kazunobu Sato; Takeji Takui; Kazuhiro Nakasuji; Journal of the American Chemical Society 130 (2008) 14954–14955; doi:10.1021/ja806708j

data_4108650
_publ_contact_author_address
;
Department of chemistry
Graduate School of Science
Osaka University
Toyonaka, Osaka 560-0043
Japan
;
_publ_contact_author_email       morita@chem.sci.osaka-u.ac.jp
_publ_contact_author_fax         81-6-6850-5395
_publ_contact_author_name        'Yasushi Morita'
_publ_contact_author_phone       81-6-6850-5393
_publ_section_title
;
 Curve-Structured Phenalenyl Chemistry: Synthesis, Electronic Structure,
 and Bowl-Inversion Barrier of a Phenalenyl-Fused Corannulene Anion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14954
_journal_page_last               14955
_journal_paper_doi               10.1021/ja806708j
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C27 H18 O '
_chemical_formula_sum            'C27 H18 O'
_chemical_formula_weight         358.44
_chemical_name_systematic
;
1-Oxo-1-hydro-2-tert-butylbenzo[bc]corannulene
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2008-07-26
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   19.3532(11)
_cell_length_b                   7.5226(5)
_cell_length_c                   23.5522(14)
_cell_measurement_reflns_used    12465
_cell_measurement_temperature    200.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3428.9(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.184
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31783
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       needle
_exptl_crystal_F_000             1504.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         5.95
_refine_diff_density_min         -2.44
_refine_ls_extinction_coef       92(21)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     272
_refine_ls_number_reflns         9275
_refine_ls_R_factor_gt           0.1265
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    1703.0000    2353.4800    699.2780
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2123
_reflns_number_gt                9094
_reflns_number_total             3920
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja806708j_si_002.cif
_cod_data_source_block           '_AU8723'
_cod_original_formula_sum        'C27 H18 O '
_cod_database_code               4108650