N-centered, yet Persistent: Isolation of N2O-Based Radicals through FLP-type Stabilization
Orellana Ben Amor, Andrea; Vendier, Laure; Cesar, Vincent; Maurel, Vincent; Panetier, Julien Andre; Queyriaux, Nicolas; Chemical Science  (2025) –; doi:10.1039/D5SC08152A

data_1576328
_publ_section_title
;
 N-centered, yet Persistent: Isolation of N2O-Based Radicals through
 FLP-type Stabilization
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC08152A
_journal_year                    2025
_chemical_formula_moiety         'C45 H51 B N4 O, C4 H8 O'
_chemical_formula_sum            'C49 H59 B N4 O2'
_chemical_formula_weight         746.81
_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_block_doi                 10.5517/ccdc.csd.cc2mxg12
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-04-02 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                92.2150(10)
_cell_angle_beta                 92.3530(10)
_cell_angle_gamma                90.0870(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9917(2)
_cell_length_b                   12.72910(10)
_cell_length_c                   16.8801(2)
_cell_measurement_reflns_used    13642
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.3480
_cell_measurement_theta_min      3.4780
_cell_volume                     2572.53(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31950
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.798
_diffrn_reflns_theta_min         3.475
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.964
_exptl_crystal_description       bloc
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         10152
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0878P)^2^+0.6660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8131
_reflns_number_total             10152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08152a2.cif
_cod_data_source_block           Andrea070423
_cod_database_code               1576328
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              52909
_shelx_fab_checksum              70260