Information card for entry 4315770

Structure parameters

• Formula: C9 H21 F12 N4 O4 P2 Re
• Calculated formula: C9 H21 F12 N4 O4 P2 Re
• SMILES: [Re]12([N](CC[NH2]1)(CC[NH2]2)CC[NH3+])(C#[O])(C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O
• 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: 7.8157 ± 0.0005 Å
• b: 13.7565 ± 0.001 Å
• c: 18.967 ± 0.0015 Å
• α: 90°
• β: 91.516 ± 0.004°
• γ: 90°
• Cell volume: 2038.6 ± 0.3 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 7
• 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: 0.027
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No