Information card for entry 4303794

Structure parameters

• Formula: C14 H29 B9 Fe
• Calculated formula: C14 H29 B9 Fe
• SMILES: [BH]1234[BH]567[BH]89%10[CH]%1136[Fe]36%12%13%14%15%164([BH]4%171[BH]125[BH]278[BH]579[BH]34([BH]%17125)[CH]%10%1167)[c]1(C)[c]%14([c]%12([c]%13([c]%15([c]%161C)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: 12.8721 ± 0.0012 Å
• b: 10.2948 ± 0.0009 Å
• c: 13.4603 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1783.7 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No