Information card for entry 7209839

Structure parameters

• Common name: FvFe
• Chemical name: vollhardt10
• Formula: C14 H8 Fe2 O4
• Calculated formula: C14 H8 Fe2 O4
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]1[Fe]3456(C#[O])(C#[O])[Fe]1345([c]62[cH]1[cH]3[cH]4[cH]56)(C#[O])C#[O]
• Title of publication: Switching from Ru to Fe: picosecond IR spectroscopic investigation of the potential of the (fulvalene)tetracarbonyldiiron frame for molecular solar-thermal storage.
• Authors of publication: Hou, Zongrui; Nguyen, Son C; Lomont, Justin P; Harris, Charles B; Vinokurov, Nikolai; Vollhardt, K Peter C
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 20
• Pages of publication: 7466 - 7469
• a: 12.6185 ± 0.0016 Å
• b: 6.6178 ± 0.0008 Å
• c: 15.435 ± 0.0019 Å
• α: 90°
• β: 111.15 ± 0.007°
• γ: 90°
• Cell volume: 1202.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0875
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No