Information card for entry 7103480

Structure parameters

• Formula: C28 H40 B10 Fe2
• Calculated formula: C28 H40 B10 Fe2
• SMILES: [C]1234([C]567([BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)C(C)(C)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)C(C)(C)[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]9[cH]8[cH]7[cH]61
• 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: 8.7366 ± 0.0014 Å
• b: 16.92 ± 0.003 Å
• c: 19.641 ± 0.003 Å
• α: 90°
• β: 100.783 ± 0.007°
• γ: 90°
• Cell volume: 2852.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No