Information card for entry 7016162

Structure parameters

• Formula: C13 H27 B9 Fe
• Calculated formula: C13 H27 B9 Fe
• SMILES: [Fe]123456789([BH]%10%11%12[BH]%13%14%15[CH]%163%10[BH]3%101[CH]1%172[BH]24%11[BH]4%111[BH]13%17[BH]%13%16%10[BH]%15%111[BH]%12%1424)[c]1([c]6([c]7([c]9([c]8([cH]51)C)C)C)C)C
• Title of publication: Thermal isomerization of η(6)-arene ferradicarbolllides. Experimental proof for isolobal relation between (η(6)-arene)Fe and (η(5)-cyclopentadienyl)Co cluster units.
• Authors of publication: Holub, Josef; Stíbr, Bohumil; Bakardjiev, Mario; Růžička, Aleš; Padělková, Zdeňka
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 25
• Pages of publication: 6623 - 6625
• a: 10.7301 ± 0.0007 Å
• b: 12.0972 ± 0.0012 Å
• c: 26.5778 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3449.9 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No