Generation and Characterization of Highly Strained Dibenzotetrakisdehydro[12]annulene
Yoshito Tobe; Ichiro Ohki; Motohiro Sonoda; Hiroyuki Niino; Tadatake Sato; Tomonari Wakabayashi; Journal of the American Chemical Society 125 (2003) 5614–5615; doi:10.1021/ja035079x

data_4113735
_publ_contact_author_address
;
Department of Chemistry
Graduate School of Engineering Science
Osaka University
Machikaneyama, 1-3
Toyonaka,
Osaka, 560-8531
Japan   
;
_publ_contact_author_email       ' tobe@chem.es.osaka-u.ac.jp'
_publ_contact_author_fax         ' +81 6 6850 6229'
_publ_contact_author_name        ' Yoshito Tobe'
_publ_contact_author_phone       ' +81 6 6850 6225'
_publ_section_title
;
 Generation and Characterization of Highly Strained
 Dibenzotetrakisdehydro[12]annulene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5614
_journal_page_last               5615
_journal_paper_doi               10.1021/ja035079x
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C24 H12 O '
_chemical_formula_sum            'C24 H12 O'
_chemical_formula_weight         316.36
_chemical_melting_point          433
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Tue Jan 28 22:19:13 2003'
_audit_creation_method           'by teXsan'
_audit_update_record             'Tue Jan 28 22:19:13 2003'
_cell_angle_alpha                90
_cell_angle_beta                 93.1104(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9175
_cell_length_b                   17.8060(1)
_cell_length_c                   15.1418(1)
_cell_measurement_reflns_used    51029
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.1
_cell_volume                     1593.096(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29768
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.760
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3659
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                2265
_reflns_number_total             3661
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja035079xsi20030310_095434.cif
_cod_data_source_block           ohki_
_cod_original_cell_volume        1593.11(2)
_cod_original_formula_sum        'C24 H12 O '
_cod_database_code               4113735