Information card for entry 4303793

Structure parameters

• Formula: C12 H25 B9 Fe
• Calculated formula: C12 H25 B9 Fe
• SMILES: [Fe]123456789([CH]%10%11%12[CH]%13%141[BH]1%154[BH]4%16%13[BH]%13%12%14[BH]%12%14%11[BH]%112%10[BH]2%10%12[BH]91%11[BH]%15%16%10[BH]4%13%142)[c]1([c]7([cH]5[c]3([c]6([cH]81)C)C)C)C
• Title of publication: Systematic Method for the Incorporation of the {(η6-Arene)Fe} Fragment into Carborane Cages via [(η6-Arene)Fe]2+ Dications. A Series of [3-(η6-Arene)-closo-3,1,2-FeC2B9H11] Complexes. Reliable Synthesis of Polymethylated [(η6-Arene)2Fe]2+ Cations
• Authors of publication: B. Štíbr; M. Bakardjiev; Josef Holub; Aleš Růžička; Magdalena Kvíčalová
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 10904 - 10906
• a: 9.92 ± 0.0003 Å
• b: 9.69 ± 0.0004 Å
• c: 17.371 ± 0.0011 Å
• α: 90 ± 0.005°
• β: 99.34 ± 0.005°
• γ: 90 ± 0.003°
• Cell volume: 1647.65 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0613
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No