Information card for entry 7016163

Structure parameters

• Formula: C11 H23 B9 Fe
• Calculated formula: C11 H23 B9 Fe
• SMILES: [Fe]123456789([CH]%10%11%12[BH]%13%143[BH]3%151[CH]1%162[BH]2%17%18[BH]%19%11([BH]%11%10%13[BH]%10%143[BH]%15%16%17[BH]%18%19%11%10)[BH]4%1212)[cH]1[c]5([cH]7[c]6([cH]8[c]91C)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: 12.6261 ± 0.0006 Å
• b: 9.6201 ± 0.0005 Å
• c: 12.6258 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1533.58 ± 0.12 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No