Octacyano-substituted tridecacyclene: a non-benzenoid cyanocarbon with low-lying LUMO and multistage redox properties
Misselwitz, Erik; Spengler, Jonas; Rominger, Frank; Kivala, Milan; Chemical Communications 61 (2025) 5754–5757; doi:10.1039/D5CC00672D

data_7134311
_publ_section_title
;
 Octacyano-substituted tridecacyclene: a non-benzenoid cyanocarbon with
 low-lying LUMO and multistage redox properties
;
_journal_issue                   31
_journal_name_full               'Chemical Communications'
_journal_page_first              5754
_journal_page_last               5757
_journal_paper_doi               10.1039/D5CC00672D
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C48 H16 Br8'
_chemical_formula_weight         1231.89
_chemical_name_common            'T-Br in manuscript'
_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-2018/3
_audit_update_record
;
2025-02-06 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.963(11)
_cell_angle_beta                 115.553(9)
_cell_angle_gamma                101.147(10)
_cell_formula_units_Z            4
_cell_length_a                   17.889(2)
_cell_length_b                   18.240(2)
_cell_length_c                   20.214(3)
_cell_measurement_reflns_used    8458
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      52.77
_cell_measurement_theta_min      2.50
_cell_volume                     5800.8(14)
_computing_cell_refinement       'X-Area Recipe 1.36.0.0 (STOE, 2020)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)'
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_diffrn_ambient_temperature      200(2)
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_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39349
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_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        55.093
_diffrn_reflns_theta_max         55.093
_diffrn_reflns_theta_min         2.485
_diffrn_source                   'Genix3D Cu HF'
_exptl_absorpt_coefficient_mu    6.808
_exptl_absorpt_correction_T_max  0.9036
_exptl_absorpt_correction_T_min  0.4813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE X-AREA LANA'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       needle
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.014
_refine_diff_density_max         3.249
_refine_diff_density_min         -2.568
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         14450
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_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0923
_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^)+(0.0675P)^2^+119.4176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2044
_refine_ls_wR_factor_ref         0.2349
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9418
_reflns_number_total             14450
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00672d2.cif
_cod_data_source_block           erm1_sq
_cod_depositor_comments          'Adding full bibliography for 7134311.cif.'
_cod_database_code               7134311
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.252
_shelx_estimated_absorpt_t_max   0.911
_exptl_absorpt_special_details   'X-Area LANA 1.83.8.0 (STOE, 2020)'
_shelx_res_checksum              57393
_shelx_hkl_checksum              60886
_shelx_fab_checksum              81772