[^18^F]–NHC–BF~3~ adducts as water stable radio-prosthetic groups for PET imaging
Chansaenpak, Kantapat; Wang, Mengzhe; Wu, Zhanhong; Zaman, Rehmat; Li, Zibo; Gabbaï, François P; Chemical Communications (Cambridge, United Kingdom) 51 (2015) 12439–12442; doi:10.1039/c5cc04545b

data_7117552
_publ_section_title
;
 [^18^F]--NHC--BF~3~ adducts as water stable radio-prosthetic groups
 for PET imaging
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   62
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              12439
_journal_page_last               12442
_journal_paper_doi               10.1039/c5cc04545b
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C5 H8 B F3 N2'
_chemical_formula_sum            'C5 H8 B F3 N2'
_chemical_formula_weight         163.94
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-25 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.675(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.169(2)
_cell_length_b                   6.8769(19)
_cell_length_c                   7.474(2)
_cell_measurement_temperature    173(2)
_cell_volume                     354.77(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  Histar
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4193
_diffrn_reflns_theta_full        28.16
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       single
_exptl_crystal_F_000             168
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+0.1140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                765
_reflns_number_total             927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc04545b2.cif
_cod_data_source_block           i
_cod_original_sg_symbol_H-M      P21/m
_cod_database_code               7117552