Hexadecadehydrodibenzo[20]-, Tetracosadehydrotribenzo[30]-, and Dotriacontadehydrotetrabenzo[40]annulenes: Syntheses, Characterizations, Electronic Properties, and Self-Associations
Shin-ichiro Kato; Nobutaka Takahashi; Yosuke Nakamura; Journal of Organic Chemistry 78 (2013) 7658–7663; doi:10.1021/jo401200m

data_4028470
_publ_section_title
;
 Hexadecadehydrodibenzo[20]-, Tetracosadehydrotribenzo[30]-, and
 Dotriacontadehydrotetrabenzo[40]annulenes: Syntheses, Characterizations,
 Electronic Properties, and Self-Associations
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7658
_journal_page_last               7663
_journal_paper_doi               10.1021/jo401200m
_journal_volume                  78
_journal_year                    2013
_chemical_formula_sum            'C86 H83.25 O6'
_chemical_formula_weight         1212.78
_chemical_name_systematic
; 
 ? 
;
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.496(6)
_cell_angle_beta                 77.803(5)
_cell_angle_gamma                64.751(5)
_cell_formula_units_Z            4
_cell_length_a                   15.0672(3)
_cell_length_b                   16.1877(3)
_cell_length_c                   33.1869(6)
_cell_measurement_temperature    93(2)
_cell_volume                     7125.5(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            85495
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         68.00
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.9684
_exptl_absorpt_correction_T_min  0.9480
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_description       prism
_exptl_crystal_F_000             2589
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1673
_refine_ls_number_reflns         25502
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0864
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1624P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2522
_refine_ls_wR_factor_ref         0.2877
_reflns_number_gt                13733
_reflns_number_total             25502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo401200m_si_002.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        7125.5(2)
_cod_database_code               4028470