Information card for entry 4067473

Structure parameters

• Formula: C29 H32 B7 Fe N O4 P2
• Calculated formula: C29 H32 B7 Fe N O4 P2
• SMILES: [C]1234OC(C)=[NH][Fe]5671([BH]182[BH]293[BH]345[BH]459[BH]982[BH]261[BH]734[CH]592)(C#[O])[P](OP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 17.3766 ± 0.0009 Å
• b: 10.7273 ± 0.0005 Å
• c: 19.2288 ± 0.0009 Å
• α: 90°
• β: 114.023 ± 0.002°
• γ: 90°
• Cell volume: 3273.9 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.0808
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No