Information card for entry 4077916

Structure parameters

• Formula: C16 H19 B7 Fe
• Calculated formula: C16 H19 B7 Fe
• 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)[cH]1[cH]6[cH]7[cH]8[cH]91
• 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: 9.5587 ± 0.0014 Å
• b: 13.199 ± 0.002 Å
• c: 13.245 ± 0.002 Å
• α: 90°
• β: 94.486 ± 0.003°
• γ: 90°
• Cell volume: 1665.9 ± 0.4 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No