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_1576327
_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 H36 B1 F15 N4 O1'
_chemical_formula_sum            'C45 H36 B F15 N4 O'
_chemical_formula_weight         944.59
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2mxfxx
_audit_update_record
;
2025-04-02 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.789(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4951(3)
_cell_length_b                   17.7978(14)
_cell_length_c                   20.0400(6)
_cell_measurement_reflns_used    27929
_cell_measurement_temperature    100
_cell_measurement_theta_max      75.42
_cell_measurement_theta_min      3.33
_cell_volume                     4433.9(4)
_computing_cell_refinement
; 
CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)
;
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction
; 
CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\f & \w scans'
_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  0.052
_diffrn_reflns_av_unetI/netI     0.067
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            71687
_diffrn_reflns_theta_full        71.612
_diffrn_reflns_theta_max         77.839
_diffrn_reflns_theta_min         3.329
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9738
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         9182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.0003920
_refine_ls_shift/su_mean         0.0000286
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 4.74P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1348
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1348
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                7389
_reflns_number_total             9220
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            d5sc08152a2.cif
_cod_data_source_block           NQN170223
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C45 H36 B1 F15 N4 O1'
_cod_database_code               1576327
_platon_squeeze_void_probe_radius 1.20