Information card for entry 4067469

Structure parameters

• Formula: C48 H54 B14 Br2 Fe2 N2 O4 P2
• Calculated formula: C48 H54 B14 Br2 Fe2 N2 O4 P2
• SMILES: C1(=[NH][Fe]2345([BH]678[BH]9%10%11[BH]%122([BH]2%13%10[BH]%1079[BH]736[BH]4%122[CH]%13%107)[C]58%11O1)([P](CCCC[P](c1ccccc1)(c1ccccc1)[Fe]12345([BH]678[BH]9%10%11[BH]%121([BH]1%13%10[BH]%1079[BH]726[BH]3%121[CH]%13%107)[C]48%11OC(=[NH]5)c1ccc(Br)cc1)C#[O])(c1ccccc1)c1ccccc1)C#[O])c1ccc(Br)cc1
• 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: 10.6153 ± 0.0017 Å
• b: 11.1988 ± 0.0018 Å
• c: 12.078 ± 0.002 Å
• α: 69.099 ± 0.009°
• β: 80.012 ± 0.01°
• γ: 84.448 ± 0.01°
• Cell volume: 1320.1 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1024
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No