Information card for entry 4307691

Structure parameters

• Formula: C21 H20 N3 O10 Re
• Calculated formula: C21 H20 N3 O10 Re
• SMILES: [Re]1([n]2cccc3ccc4c([n]1ccc4)c23)([NH2]C(=C([O-])C(=O)OC)C(=O)OC)(C#[O])(C#[O])C#[O].O.O
• Title of publication: Synthesis, Structure, and Reactivity of Mononuclear Re(I) Oximato Complexes
• Authors of publication: Luciano Cuesta; Miguel A. Huertos; Dolores Morales; Julio Pérez; Lucía Riera; Víctor Riera; Daniel Miguel; Amador Menéndez-Velázquez; Santiago García-Granda
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 2836 - 2845
• a: 9.2206 ± 0.0003 Å
• b: 20.4832 ± 0.0008 Å
• c: 13.3466 ± 0.0006 Å
• α: 90°
• β: 94.792 ± 0.002°
• γ: 90°
• Cell volume: 2511.93 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0898
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No