Information card for entry 7101494

Structure parameters

• Formula: C13 H9 N6 O6 Re S
• Calculated formula: C13 H9 N6 O6 Re S
• SMILES: c1cc[n]2C3([n]4ccc[n]4[Re](C#[O])(C#[O])(C#[O])([n]12)[n]1ccc[n]31)S(=O)(=O)[O-]
• Title of publication: Aqueous preparation and physiological stability studies of Re(CO)3(tripodal) compounds
• Authors of publication: Richard S. Herrick; Tim J. Brunker; Caroline Maus; Kerianne Crandall; Anil Cetin; Christopher J. Ziegler
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 41
• a: 8.8316 ± 0.0017 Å
• b: 8.9876 ± 0.0017 Å
• c: 20.941 ± 0.004 Å
• α: 90°
• β: 96.909 ± 0.003°
• γ: 90°
• Cell volume: 1650.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No