Information card for entry 7103478

Structure parameters

• Formula: C28 H40 B10 Fe2
• Calculated formula: C28 H40 B10 Fe2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C([C]1234[BH]9%10%11[C]%12%13%14(C(C)(C)[c]%15%16[cH]%17[Fe]%18%19%20%21%22%23%15([cH]%16[cH]%18[cH]%17%19)[cH]%15[cH]%23[cH]%22[cH]%21[cH]%20%15)[BH]%1519[BH]192[BH]2%163[BH]34%10[BH]4%10%16[BH]%1692[BH]%12%151[BH]%14%10%16[BH]%11%1334)(C)C)[cH]1[cH]8[cH]7[cH]6[cH]51
• 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: 10.187 ± 0.002 Å
• b: 12.513 ± 0.003 Å
• c: 13.387 ± 0.002 Å
• α: 96.618 ± 0.008°
• β: 112.07 ± 0.007°
• γ: 112.308 ± 0.008°
• Cell volume: 1395.2 ± 0.5 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: 0.0761
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No