Information card for entry 4115180

Structure parameters

• Formula: C14 H6 Mn2 O6
• Calculated formula: C14 H6 Mn2 O6
• SMILES: [c]1234[cH]5[cH]6[cH]7[c]83([cH]3[Mn]918(C#[O])(C#[O])([cH]2[cH]39)C#[O])[Mn]4567(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: 6.7645 ± 0.0002 Å
• b: 6.99 ± 0.0002 Å
• c: 8.2325 ± 0.0003 Å
• α: 74.416 ± 0.002°
• β: 78.265 ± 0.002°
• γ: 65.748 ± 0.002°
• Cell volume: 339.94 ± 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: 0.0218
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.0511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No