Information card for entry 7103479

Structure parameters

• Formula: C34 H48 B10 Fe2
• Calculated formula: C34 H48 B10 Fe2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C1([C]2349[BH]%10%11%12[BH]%13%142[BH]2%153[BH]3%164[BH]49%10[BH]9%10%16[BH]%16%153[BH]3%142[C]2%11%13([BH]%1249[BH]%10%1632)C2(CCCCC2)[c]23[Fe]49%10%11%12%13%14([cH]2[cH]4[cH]9[cH]3%10)[cH]2[cH]%14[cH]%13[cH]%12[cH]%112)CCCCC1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Unprecedented steric deformation of ortho-carborane.
• Authors of publication: Hutton, Brian W; MacIntosh, Fraser; Ellis, David; Herisse, Fabien; Macgregor, Stuart A; McKay, David; Petrie-Armstrong, Victoria; Rosair, Georgina M; Perekalin, Dmitry S; Tricas, Hugo; Welch, Alan J
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 42
• Pages of publication: 5345 - 5347
• a: 9.803 ± 0.008 Å
• b: 12.947 ± 0.01 Å
• c: 14.06 ± 0.011 Å
• α: 73.99 ± 0.02°
• β: 78.525 ± 0.015°
• γ: 70.027 ± 0.018°
• Cell volume: 1601 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No