Information card for entry 4315769

Structure parameters

• Formula: C11 H21 B F4 N3 O3 Re
• Calculated formula: C11 H21 B F4 N3 O3 Re
• SMILES: [Re]12([N](CCC[NH]1CCC[NH2]2)(C)C)(C#[O])(C#[O])C#[O].[B](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: 14.546 ± 0.002 Å
• b: 13.335 ± 0.002 Å
• c: 34.811 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6752.3 ± 1.8 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No