Information card for entry 4325285

Structure parameters

• Common name: R(O)ReCN
• Formula: C13 H18 N3 O3 Re
• Calculated formula: C13 H18 N3 O3 Re
• SMILES: O1[Re]23(=O)([N](=C(C=C1C)C)CC[N]2=C(C)C=C(C)O3)C#N
• Title of publication: Investigation of Mixed Oxidation State Cyanide-Bridged ReVOxo (acac2en/pn) and ReI(bipy)(CO)3 Complexes
• Authors of publication: Adam L. Moore; Brendan Twamley; Charles L. Barnes; Paul D. Benny
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 4686 - 4688
• a: 7.0984 ± 0.0004 Å
• b: 8.8573 ± 0.0005 Å
• c: 22.737 ± 0.0014 Å
• α: 90°
• β: 91.242 ± 0.001°
• γ: 90°
• Cell volume: 1429.2 ± 0.14 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0232
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections included in the refinement: 0.0427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No