Information card for entry 1502739

Structure parameters

• Formula: C12 H4 Fe3 O11
• Calculated formula: C12 H4 Fe3 O11
• SMILES: [C]1(OC)=[Fe]23(C#[O])(C#[O])(C#[O])[Fe](C#[O])(C#[O])(C#[O])(C#[O])[Fe]=12(C#[O])(C#[O])(C#[O])[H]3
• Title of publication: Metal-metal and metal-ligand bonding at a QTAIM catastrophe: a combined experimental and theoretical charge density study on the alkylidyne cluster Fe3(μ-H)(μ-COMe)(CO)10.
• Authors of publication: Farrugia, Louis J.; Senn, Hans Martin
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 51
• Pages of publication: 13418 - 13433
• a: 7.4672 ± 0.0001 Å
• b: 16.4731 ± 0.0002 Å
• c: 13.7414 ± 0.0001 Å
• α: 90°
• β: 103.927 ± 0.001°
• γ: 90°
• Cell volume: 1640.61 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.036
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No