Selective strain-promoted reactivity of a fluorene-derived [6]cycloparaphenyleneacetylene carbon nanohoop.
Herman, Robert J.; Jalife, Said; LeBlanc, Abigail G.; Khan, Muhammad Usama Gul; Stewart, Marvin L.; Njoroge, Sheila W.; Tanha, Sajila Riman; Fronczek, Frank R.; Wu, Judy; Lee, Semin; Chemical communications (Cambridge, England) 62 (2026) 243–246; doi:10.1039/d5cc05493a

data_7135480
_publ_section_title
;
 Selective strain-promoted reactivity of a fluorene-derived
 [6]cycloparaphenyleneacetylene carbon nanohoop.
;
_journal_issue                   1
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              243
_journal_page_last               246
_journal_paper_doi               10.1039/d5cc05493a
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C82 H72, 2.33(C4 H8 O)'
_chemical_formula_sum            'C91.3 H90.6 O2.33'
_chemical_formula_weight         1225.03
_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
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-10-29 deposited with the CCDC.	2025-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                107.809(12)
_cell_angle_beta                 100.919(11)
_cell_angle_gamma                93.994(11)
_cell_formula_units_Z            2
_cell_length_a                   10.825(4)
_cell_length_b                   18.566(6)
_cell_length_c                   19.147(6)
_cell_measurement_reflns_used    3280
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      19.80
_cell_measurement_theta_min      2.22
_cell_volume                     3564(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture DUO with Photon III C14'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'I\mS 3.0 microfocus'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.2373
_diffrn_reflns_av_unetI/netI     0.1140
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            95656
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         19.852
_diffrn_reflns_theta_min         1.880
_exptl_absorpt_coefficient_mu    0.044
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause <i>et al.</i>, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       needle
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         13128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0821
_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^)+(0.1265P)^2^+0.5313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2128
_refine_ls_wR_factor_ref         0.2468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7943
_reflns_number_total             13128
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05493a2.cif
_cod_data_source_block           Hermann2
_cod_original_formula_sum        'C91.30 H90.60 O2.33'
_cod_database_code               7135480
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              74096
_shelx_hkl_checksum              14672
_shelx_fab_checksum              49832