Information card for entry 4322079

Structure parameters

• Formula: C12 H25 B8 Fe N
• Calculated formula: C12 H25 B8 Fe N
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[CH]123[BH]495[BH]5%101[BH]1%112[BH]263[BH]36%11[C]%11%101([BH]195[CH]574[BH]823[BH]6%1115)NC(C)(C)C
• Title of publication: A Series of the Twelve-Vertex Ferratricarbollides [2-(η^5^-C~5~H~5~)-9-X-closo-2,1,7,9-FeC~3~B~8~H~10~] where X = H~2~N, MeHN,Me~2~N,Bu^t^HN, and Bu^t^(Me)N. A Highly Stable Metallatricarbaborane System with Amine Functions in the Para Position to the Metal Center
• Authors of publication: Josef Holub; Bohumír Grüner; Ivana Císařová; Jiří Fusek; Zbyněk Plzák; Francesc Teixidor; Clara Viñas; Bohumil Štíbr
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 2775 - 2780
• a: 8.8353 ± 0.0004 Å
• b: 16.728 ± 0.001 Å
• c: 12.2105 ± 0.0009 Å
• α: 90°
• β: 112.543 ± 0.004°
• γ: 90°
• Cell volume: 1666.78 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0369
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No