Information card for entry 7019322

Structure parameters

• Formula: C24 H58 B30 Fe
• Calculated formula: C24 H58 B30 Fe
• SMILES: [Fe]123456789([CH]%10=[C]1(C([C]4(=[CH]2C6%10C)C)[C]1246[CH]%10%11%12[BH]%13%14%15[BH]%164%11[BH]4%116[BH]6%172[BH]21%10[BH]1%12%13[BH]%10%12%14[BH]46([BH]%1721%10)[BH]%15%16%11%12)C)[c]1([cH]5[c]8([cH]7[c]9([cH]31)C)C)C.[CH]1234[C]567([CH]89[BH]%10%11%12[BH]%13%14%15[BH]%16%17%18[CH]%19([BH]%20%21[BH]%229%12[BH]9%11%14[BH]%11%15%17[BH]%20%229[BH]%18%19%21%11)[BH]8%10%13%16)[BH]89%10[BH]%1126[BH]269[BH]9%12%10[BH]%1078[BH]715[BH]19%10[BH]537[BH]4%112[BH]6%1215
• Title of publication: Half-pseudoferrocene cations from nucleophilic addition of o-carboranyl anions to the [(η(6)-mesitylene)(2)Fe](2+) dication.
• Authors of publication: Bakardjiev, Mario; Stíbr, Bohumil; Holub, Josef; Růžička, Aleš; Padělková, Zdeňka
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 23
• Pages of publication: 7151 - 7155
• a: 12.8251 ± 0.001 Å
• b: 12.9748 ± 0.0011 Å
• c: 25.576 ± 0.002 Å
• α: 90 ± 0.007°
• β: 103.058 ± 0.006°
• γ: 90 ± 0.007°
• Cell volume: 4145.9 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0766
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No