Information card for entry 4078564

Structure parameters

• Formula: C12 H19 B10 Br Fe
• Calculated formula: C12 H19 B10 Br Fe
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[C]1234[CH]9%10%11[BH]%12%131[BH]1%142[BH]2%153[B]349(Br)[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: 13.809 ± 0.0008 Å
• b: 13.5992 ± 0.0008 Å
• c: 19.0054 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3569 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No