Stereospecific alkenylation of carboranes: copper-catalyzed access to pyridylcarboranyl alkenes
Li, Ping; Li, Xiang; Wang, Liyan; Wang, Mengmeng; Tu, Deshuang; Yan, Hong; Lu, Jian; Lu, Ju-You; Chemical Science  (2026) –; doi:10.1039/D5SC10093C

data_1576466
_publ_section_title
;
 Stereospecific alkenylation of carboranes: copper-catalyzed access to
 pyridylcarboranyl alkenes.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              7194
_journal_page_last               7202
_journal_paper_doi               10.1039/d5sc10093c
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         '2(C15 H21 B10 N)'
_chemical_formula_sum            'C30 H42 B20 N2'
_chemical_formula_weight         646.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-10-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-10-21 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.489(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6233(3)
_cell_length_b                   12.6036(6)
_cell_length_c                   44.544(2)
_cell_measurement_reflns_used    6312
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.44
_cell_volume                     3718.3(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            26081
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.857
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2392
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1804 before and 0.1052 after correction.
The Ratio of minimum to maximum transmission is 0.3208.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0802
_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^)+(0.1059P)^2^+3.0251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2112
_refine_ls_wR_factor_ref         0.2267
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4684
_reflns_number_total             6513
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc10093c2.cif
_cod_data_source_block           dddsas_a
_cod_depositor_comments
'Adding full bibliography for 1576464--1576468.cif.'
_cod_database_code               1576466
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C002(H002), C006(H006), C00C(H00C), C00D(H00D), C00F(H00F), C00H(H00H),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E),
 C01F(H01F), C01G(H01G)
1.b Boron cage BH refined with riding coordinates:
 B00R(H00R), B00S(H00S), B00T(H00T), B00U(H00U), B00V(H00V), B00W(H00W),
 B00X(H00X), B00Y(H00Y), B00Z(H00Z), B010(H010), B011(H011), B012(H012),
 B013(H013), B014(H014), B015(H015), B016(H016), B017(H017), B018(H018),
 B019(H019), B01A(H01A)
;
_shelx_res_checksum              3870
_olex2_submission_special_instructions 'No special instructions were received'