Information card for entry 4315768

Structure parameters

• Formula: C10 H19 F6 N3 O3 P Re
• Calculated formula: C10 H19 F6 N3 O3 P Re
• SMILES: [Re]12([NH2]CCC[N]1(CCC[NH2]2)C)(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: 8.329 ± 0.001 Å
• b: 8.4008 ± 0.001 Å
• c: 11.8149 ± 0.0015 Å
• α: 87.892 ± 0.007°
• β: 84.975 ± 0.006°
• γ: 89.38 ± 0.007°
• Cell volume: 822.93 ± 0.17 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No