Information card for entry 4060291

Structure parameters

• Formula: C21 H55 B8 N2 Ni Si4
• Calculated formula: C21 H55 B8 N2 Ni Si4
• SMILES: [Ni]12345678([C]9%10([Si](C)(C)C)[BH]%111[C]12([Si](C)(C)C)[BH]23[BH]49[BH]%10%1112)[C]12([Si](C)(C)C)[BH]35[C]46([Si](C)(C)C)[B]567[B]81([BH]2345)N(CC[N]6(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: 17.788 ± 0.005 Å
• b: 10.13 ± 0.002 Å
• c: 21.049 ± 0.005 Å
• α: 90°
• β: 112.33 ± 0.02°
• γ: 90°
• Cell volume: 3508.4 ± 1.5 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 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: 0.034
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No