Information card for entry 4067459

Structure parameters

• Formula: C5 H9 B7 Fe O4
• Calculated formula: C5 H9 B7 Fe O4
• SMILES: [C]123(O)[Fe]456([BH]781[BH]192[BH]234[BH]349[BH]981[BH]157[BH]623[CH]491)(C#[O])(C#[O])C#[O]
• Title of publication: Toward Supramolecular Assembly of 10-Vertex {closo-2,1,10-FeC2B7} Clusters: Intramolecular Imidate Formation and Polymetallic, Polycluster Species
• Authors of publication: Franken, Andreas; McGrath, Thomas D.; Stone, F. Gordon A.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 10
• Pages of publication: 2234
• a: 7.4943 ± 0.0004 Å
• b: 11.5596 ± 0.0006 Å
• c: 19.5362 ± 0.001 Å
• α: 93.42 ± 0.002°
• β: 97.911 ± 0.002°
• γ: 90.151 ± 0.002°
• Cell volume: 1673.25 ± 0.15 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No