Unexpected formation of poly-functionalized fulvenes by the reaction of a tetraaryl[5]cumulene with iodine.
Hoshi, Keita; Yasuda, Masashi; Nakamura, Takumi; Yoshida, Yasushi; Ueta, Shoko; Minagawa, Keiji; Kawamura, Yasuhiko; Imada, Yasushi; Yagishita, Fumitoshi; Organic & biomolecular chemistry 19 (2021) 7594–7597; doi:10.1039/d1ob01270c

data_7158248
_publ_section_title
;
 Unexpected formation of poly-functionalized fulvenes by the reaction of a
 tetraaryl[5]cumulene with iodine.
;
_journal_issue                   35
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7594
_journal_page_last               7597
_journal_paper_doi               10.1039/d1ob01270c
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C34 H29 I O4'
_chemical_formula_sum            'C34 H29 I O4'
_chemical_formula_weight         628.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-06-10 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                113.529(8)
_cell_angle_beta                 109.913(8)
_cell_angle_gamma                93.193(7)
_cell_formula_units_Z            2
_cell_length_a                   10.24137(19)
_cell_length_b                   11.9283(2)
_cell_length_c                   13.3381(2)
_cell_measurement_reflns_used    16080
_cell_measurement_temperature    104
_cell_measurement_theta_max      68.34
_cell_measurement_theta_min      3.94
_cell_volume                     1369.46(15)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      104
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.981
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15911
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.241
_diffrn_reflns_theta_min         3.937
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.491
_exptl_absorpt_correction_T_max  0.524
_exptl_absorpt_correction_T_min  0.267
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             636.00
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.068
_refine_diff_density_max         1.39
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         4921
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0480P)^2^+2.5835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0920
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4816
_reflns_number_total             4921
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d1ob01270c2.cif
_cod_data_source_block           yasuda20191211
_cod_depositor_comments
'Adding full bibliography for 7158245--7158249.cif.'
_cod_database_code               7158248
_shelx_res_checksum              8158
_shelx_hkl_checksum              50177