Information card for entry 4313738

Structure parameters

• Formula: C31 H24 F3 N5 O16 Re2 S
• Calculated formula: C31 H16 F3 N5 O16 Re2 S
• SMILES: [Re]1([OH2])([n]2cccc3c2c2[n]1cccc2cc3)(C#[O])(C#[O])C#[O].[Re]1([OH2])([n]2cccc3c2c2[n]1cccc2cc3)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F.O=N(=O)[O-].O.O
• Title of publication: Reactivity of the Organometallic fac-[(CO)3ReI(H2O)3]+ Aquaion. Kinetic and Thermodynamic Properties of H2O Substitution
• Authors of publication: Bernadette Salignac; Pascal V. Grundler; Sonia Cayemittes; Urban Frey; Rosario Scopelliti; André E. Merbach; Roman Hedinger; Kaspar Hegetschweiler; Roger Alberto; Ulrich Prinz; Gerhard Raabe; Ulrich Kölle; Syd Hall
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 3516 - 3526
• a: 13.413 ± 0.003 Å
• b: 22.156 ± 0.003 Å
• c: 12.5038 ± 0.0016 Å
• α: 90°
• β: 100.764 ± 0.013°
• γ: 90°
• Cell volume: 3650.5 ± 1.1 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No