Information card for entry 4060287

Structure parameters

• Formula: C22 H60 B8 Fe2 N2 Si4
• Calculated formula: C22 H60 B8 Fe2 N2 Si4
• SMILES: [Fe]123456789%10[Fe]%11%12%13([BH]%14%154[BH]43[C]32([Si](C)(C)C)[C]21([Si](C)(C)C)[BH]5%11%14[BH]%15432)([BH]129[BH]38[C]47([Si](C)(C)C)[C]56([Si](C)(C)C)[BH]%10%121[BH]2345)[N](CC[N]%13(C)C)(C)C
• Title of publication: Chemistry of C-Trimethylsilyl-Substituted Heterocarboranes. 31. New Insights into Reaction Pathways of Carborane Ligand Systems: Synthetic, Structural, Spectroscopic, and Electrochemical Studies on Sandwich and Half-Sandwich Metallacarboranes of Iron, Cobalt, and Nickel
• Authors of publication: Tomlinson, Susan; Zheng, Chong; Hosmane, Narayan S.; Yang, Jimin; Wang, Ying; Zhang, Hongming; Gray, Thomas G.; Demissie, Temesgen; Maguire, John A.; Baumann, Frank; Klein, Axel; Sarkar, Biprajit; Kaim, Wolfgang; Lipscomb, William N.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 9
• Pages of publication: 2177 - 2187
• a: 12.574 ± 0.001 Å
• b: 16.472 ± 0.001 Å
• c: 18.363 ± 0.002 Å
• α: 90°
• β: 92.06 ± 0.01°
• γ: 90°
• Cell volume: 3800.9 ± 0.6 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 2 K
• Number of distinct elements: 6
• 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: 0.051
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No