Information card for entry 4078565

Structure parameters

• Formula: C13 H22 B10 Fe
• Calculated formula: C13 H22 B10 Fe
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[C]1234[C]9%10%11(C)[BH]%12%131[BH]1%142[BH]2%153[BH]349[BH]49%15[BH]%15%142[BH]2%131[BH]1%10%12[BH]%1134[BH]9%1521)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Formal Insertion ofo-Carborynes into Ferrocenyl C‒H Bonds: A Simple Access too-Carboranylferrocenes
• Authors of publication: Wang, Sunewang Rixin; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 4544
• a: 20.2299 ± 0.0016 Å
• b: 11.6441 ± 0.0009 Å
• c: 7.4979 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1766.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0511
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No