Information card for entry 4315773

Structure parameters

• Formula: C9 H15 F6 N3 O3 P Re
• Calculated formula: C9 H15 F6 N3 O3 P Re
• SMILES: [Re]12([NH]3CC[NH]1CC[NH]2CC3)(C#[O])(C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: NH NMR Shifts of New Structurally Characterized fac-[Re(CO)3(polyamine)]n+ Complexes Probed via Outer-Sphere Hydrogen-Bonding Interactions to Anions, Including the Paramagnetic [ReIVBr6]2- Anion
• Authors of publication: Theshini Perera; Patricia A. Marzilli; Frank R. Fronczek; Luigi G. Marzilli
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 5560 - 5572
• a: 8.1859 ± 0.001 Å
• b: 12.5249 ± 0.0015 Å
• c: 8.3319 ± 0.001 Å
• α: 90°
• β: 117.085 ± 0.004°
• γ: 90°
• Cell volume: 760.57 ± 0.16 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No