Thermal cyclotrimerization of tetraphenyl[5]cumulene (tetraphenylhexapentaene) to a tricyclodecadiene derivative.
Islam, Nazrul; Ooi, Takashi; Iwasawa, Tetsuo; Nishiuchi, Masaki; Kawamura, Yasuhiko; Chemical communications (Cambridge, England) 34 (2009) 574–576; doi:10.1039/b815620d

data_7104155
_publ_section_title
;
 Thermal cyclotrimerization of tetraphenyl[5]cumulene
 (tetraphenylhexapentaene) to a tricyclodecadiene derivative.
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              574
_journal_page_last               576
_journal_paper_doi               10.1039/b815620d
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C90 H60, C6 H14 '
_chemical_formula_sum            'C96 H74'
_chemical_formula_weight         1227.64
_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'
_cell_angle_alpha                90
_cell_angle_beta                 93.516(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1788(5)
_cell_length_b                   15.5047(5)
_cell_length_c                   33.564(1)
_cell_measurement_reflns_used    47682
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6845.3(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9968
_diffrn_measured_fraction_theta_max 0.9968
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            67937
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2600.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     925
_refine_ls_number_reflns         15612
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0020Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1990
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           '_NI-506'
_cod_original_formula_sum        'C96 H74 '
_cod_database_code               7104155