Information card for entry 4115181

Structure parameters

• Formula: C14 H6 O6 Re2
• Calculated formula: C14 H6 O6 Re2
• SMILES: [Re]123([Re]4567(C#[O])(C#[O])([c]89[c]5([CH]2=[CH]3C18)[cH]7[cH]6[cH]49)C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Pentalene Complexes of Group 7 Metal Carbonyls: An Organometallic Mixed-Valence System with Very Large Metal-Metal Electronic Coupling
• Authors of publication: Simon C. Jones; Tony Hascall; Stephen Barlow; Dermot O'Hare
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 11610 - 11611
• a: 6.7877 ± 0.0001 Å
• b: 9.1754 ± 0.0002 Å
• c: 12.5631 ± 0.0003 Å
• α: 70.36°
• β: 79.29°
• γ: 71.29°
• Cell volume: 695.29 ± 0.02 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No