Information card for entry 4334114

Structure parameters

• Formula: C21 H18 N5 O5 Re
• Calculated formula: C21 H18 N5 O5 Re
• SMILES: C(#[O])[Re]12(C#[O])(C#[O])[n]3ccccc3C[N]1(CC(=O)O2)Cc1cn(Cc2ccccc2)nn1
• 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: 7.6866 ± 0.0009 Å
• b: 11.9837 ± 0.0013 Å
• c: 12.6489 ± 0.0014 Å
• α: 66.64 ± 0.005°
• β: 86.619 ± 0.005°
• γ: 74.588 ± 0.005°
• Cell volume: 1029.8 ± 0.2 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0187
• Residual factor for significantly intense reflections: 0.0182
• Weighted residual factors for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections included in the refinement: 0.0437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No