Information card for entry 4067460

Structure parameters

• Formula: C5 H10 B7 Fe O4.5
• Calculated formula: C5 H10 B7 Fe O4.5
• 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].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: 18.0816 ± 0.0011 Å
• b: 18.0816 ± 0.0011 Å
• c: 7.3449 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2401.4 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No