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_1576331
_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 H42 B F9 N4 O'
_chemical_formula_sum            'C45 H42 B F9 N4 O'
_chemical_formula_weight         836.64
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2mxfzz
_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                90
_cell_angle_beta                 97.4900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.50400(10)
_cell_length_b                   17.8222(2)
_cell_length_c                   19.7591(2)
_cell_measurement_reflns_used    42043
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.7580
_cell_measurement_theta_min      3.3320
_cell_volume                     4365.72(8)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            70631
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        65.060
_diffrn_reflns_theta_max         65.060
_diffrn_reflns_theta_min         3.352
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81626
_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    1.273
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         7432
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+2.3915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0980
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6689
_reflns_number_total             7432
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08152a2.cif
_cod_data_source_block           NQN170323
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576331
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              48903
_shelx_fab_checksum              33400