Information card for entry 4334115

Structure parameters

• Formula: C14 H11 N2 O5 Re
• Calculated formula: C14 H11 N2 O5 Re
• SMILES: C(#[O])[Re]12(C#[O])(C#[O])[n]3ccccc3C[N]1(CC(=O)O2)CC#C
• 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: 33.026 ± 0.004 Å
• b: 6.8209 ± 0.0008 Å
• c: 14.1322 ± 0.0015 Å
• α: 90°
• β: 112.645 ± 0.005°
• γ: 90°
• Cell volume: 2938.1 ± 0.6 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No