Synthesis of Molecular Wires Strapped by π-Conjugated Side Chains: Integration of Dehydrobenzo[20]annulene Units.
Terao, Jun; Ohsawa, Masami; Masai, Hiroshi; Kurashige, Yuki; Fujihara, Tetsuaki; Tsuji, Yasushi; The Journal of organic chemistry 80 (2015) 8874–8880; doi:10.1021/acs.joc.5b01414

data_4036286
_publ_section_title
;
 Synthesis of Molecular Wires Strapped by \p-Conjugated Side Chains:
 Integration of Dehydrobenzo[20]annulene Units.
;
_journal_issue                   17
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8874
_journal_page_last               8880
_journal_paper_doi               10.1021/acs.joc.5b01414
_journal_volume                  80
_journal_year                    2015
_chemical_formula_moiety         'C80 H80 N3'
_chemical_formula_sum            'C80 H80 N3'
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                78.595(12)
_cell_angle_beta                 76.463(12)
_cell_angle_gamma                73.597(12)
_cell_formula_units_Z            3
_cell_length_a                   16.1648(17)
_cell_length_b                   17.0273(14)
_cell_length_c                   20.075(3)
_cell_measurement_reflns_used    9272
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      3.05
_cell_volume                     5101.8(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.807
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1145
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_theta_full        26.95
_diffrn_reflns_theta_max         26.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
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_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_block           OM284-benzene-b
_cod_original_cell_volume        5101.8(10)
_cod_database_code               4036286