Information card for entry 4325284

Structure parameters

• Formula: C27 H28 F6 N5 O6 P Re2
• Calculated formula: C27 H28 F6 N5 O6 P Re2
• SMILES: [Re]123(OC(=CC(=[N]1CCC[N]3=C(C=C(O2)C)C)C)C)(=O)C#[N][Re]1([n]2ccccc2c2[n]1cccc2)(C#[O])(C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-]
• 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: 17.1658 ± 0.0006 Å
• b: 12.5539 ± 0.0004 Å
• c: 15.1201 ± 0.0005 Å
• α: 90°
• β: 100.845 ± 0.002°
• γ: 90°
• Cell volume: 3200.15 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.032
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No