Information card for entry 4067477

Structure parameters

• Formula: C47 H52 B7 Fe I Ir N O5 P2
• Calculated formula: C47 H52 B7 Fe I Ir N O5 P2
• 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#[N][Ir](I)(C#[O])(C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O(CC)CC
• 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: 12.0508 ± 0.0008 Å
• b: 12.6131 ± 0.0008 Å
• c: 18.9809 ± 0.0014 Å
• α: 74.222 ± 0.005°
• β: 82.021 ± 0.005°
• γ: 63.881 ± 0.004°
• Cell volume: 2492.2 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No