[24]Pentaphyrin(2.1.1.1.1): A Strongly Antiaromatic Pentaphyrin.
Yoneda, Tomoki; Hoshino, Tyuji; Neya, Saburo; The Journal of organic chemistry 82 (2017) 10737–10741; doi:10.1021/acs.joc.7b01998

data_4032908
_publ_section_title
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 [24]Pentaphyrin(2.1.1.1.1): A Strongly Antiaromatic Pentaphyrin.
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_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              10737
_journal_page_last               10741
_journal_paper_doi               10.1021/acs.joc.7b01998
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C58 H27 F20 N5 O4, C9 H20, 0.5(O)'
_chemical_formula_sum            'C67 H47 F20 N5 O4.5'
_chemical_formula_weight         1374.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                80.425(5)
_cell_angle_beta                 84.180(4)
_cell_angle_gamma                83.638(5)
_cell_formula_units_Z            4
_cell_length_a                   15.9571(9)
_cell_length_b                   18.4976(11)
_cell_length_c                   21.6413(11)
_cell_measurement_reflns_used    761
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      55.8
_cell_measurement_theta_min      25.7
_cell_volume                     6237.6(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1485
_diffrn_reflns_av_unetI/netI     0.1489
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            73050
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        62.000
_diffrn_reflns_theta_max         62.000
_diffrn_reflns_theta_min         3.340
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.170
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       prism
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1747
_refine_ls_number_reflns         19241
_refine_ls_number_restraints     238
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.2358
_refine_ls_R_factor_gt           0.1109
_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^)+(0.1400P)^2^+7.9536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2628
_refine_ls_wR_factor_ref         0.3419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7534
_reflns_number_total             19241
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b01998_si_002.cif
_cod_data_source_block           170413yoneda
_cod_depositor_comments
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Adding full bibliography for 4032907--4032908.cif.

2025-10-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
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_cod_original_formula_sum            'C134 H94 F40 N10 O9'
_cod_original_formula_weight         2748.19
_cod_original_formula_moiety         '2(C58 H27 F20 N5 O4), 2(C9 H20), O'
_cod_original_formula_units_Z            2
_cod_database_code               4032908
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.923
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              40631
_shelx_hkl_checksum              481