Copper-catalysed perarylation of cyclopentadiene: synthesis of hexaarylcyclopentadienes.
Gisbert, Yohan; Simón Marqués, Pablo; Baccini, Caterina; Abid, Seifallah; Saffon-Merceron, Nathalie; Rapenne, Gwénaël; Kammerer, Claire; Chemical science 15 (2024) 9127–9137; doi:10.1039/d4sc02458c

data_1571645
_publ_section_title
;
 Copper-catalysed perarylation of cyclopentadiene: synthesis of
 hexaarylcyclopentadienes.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              9127
_journal_page_last               9137
_journal_paper_doi               10.1039/d4sc02458c
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C41 H29 F'
_chemical_formula_weight         540.64
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-13 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;
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_cell_angle_beta                 93.18(3)
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_cell_length_b                   20.262(4)
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_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      20.874
_cell_measurement_theta_min      2.535
_cell_volume                     5979(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
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_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.1212
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            40152
_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_min         0.688
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.745372
_exptl_absorpt_correction_T_min  0.536688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Bruker AXS) Version 2012/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       plate
_exptl_crystal_F_000             2272
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_exptl_crystal_size_mid          0.200
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_refine_diff_density_max         0.349
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1605
_refine_ls_number_reflns         24408
_refine_ls_number_restraints     854
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1758
_refine_ls_R_factor_gt           0.0817
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+4.3427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.2102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13401
_reflns_number_total             24408
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02458c2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 1571637--1571645.cif.'
_cod_database_code               1571645
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.972
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_shelx_res_checksum              34944