Information card for entry 4334116

Structure parameters

• Formula: C23 H21 F3 N5 O8 Re S
• Calculated formula: C23 H21 F3 N5 O8 Re S
• SMILES: C(#[O])[Re]12(C#[O])(C#[O])[n]3ccccc3C[N]1(Cc1cn(Cc3ccccc3)n[n]21)CC(=O)OC.C(S(=O)(=O)[O-])(F)(F)F
• Title of publication: pH-Controlled Coordination Mode Rearrangements of "Clickable" Huisgen-Based Multidentate Ligands with [MI(CO)3]+ (M = Re,99mTc)
• Authors of publication: Shalina C. Bottorff; Adam L. Moore; Ariana R. Wemple; Dejan-Krešimir Bučar; Leonard R. MacGillivray; Paul D. Benny
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 2939 - 2950
• a: 14.8352 ± 0.0016 Å
• b: 14.5582 ± 0.0016 Å
• c: 12.6615 ± 0.0014 Å
• α: 90°
• β: 103.232 ± 0.005°
• γ: 90°
• Cell volume: 2662 ± 0.5 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No