Information card for entry 4078563

Structure parameters

• Formula: C12 H19 B10 Cl Fe
• Calculated formula: C12 H19 B10 Cl Fe
• SMILES: [Fe]12345678([c]9([C]%10%11%12%13[CH]%14%15%16[BH]%17%18%10[BH]%10%19%11[BH]%11%20%12[B]%12%13%14(Cl)[BH]%13%14%20[BH]%20%19%11[BH]%11%18%10[BH]%10%15%17[BH]%16%12%13[BH]%14%20%11%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 29.039 ± 0.008 Å
• b: 29.62 ± 0.008 Å
• c: 8.106 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6972 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No