Information card for entry 4077915

Structure parameters

• Formula: C19 H27 B7 Fe Si
• Calculated formula: C19 H27 B7 Fe Si
• SMILES: [Fe]123456789([C]%10%11([CH]%12%132[BH]2%145[CH]51[BH]1%154[BH]43%10[BH]3%11%12[BH]%10%13%14[BH]251[BH]%1543%10)c1ccc(cc1)C#C[Si](C)(C)C)[cH]1[cH]9[cH]8[cH]7[cH]61
• Title of publication: Efficient and Systematic Click-Based Synthetic Routes to Amino Acid Functionalized Metallatricarbadecaboranes
• Authors of publication: Perez-Gavilan, Ariane; Carroll, Patrick J.; Sneddon, Larry G.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 7
• Pages of publication: 2741
• a: 19.3158 ± 0.0004 Å
• b: 8.817 ± 0.0002 Å
• c: 25.1475 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4282.81 ± 0.16 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 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: 0.039
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No