Information card for entry 4110110

Structure parameters

• Formula: C46 H74 B9 N5 Zr
• Calculated formula: C46 H74 B9 N5 Zr
• SMILES: [Zr]12345678(N(C(=N\C9CCCCC9)\C9c%10c([C]4([C]4%11%122[CH]2%133[BH]3%147[BH]7%158[BH]864[BH]46%15[BH]%15%147[BH]7%133[BH]3%122[BH]%1184[BH]6%1573)=[CH]59)cccc%10)C2CCCCC2)[N](C2CCCCC2)=C(N1C1CCCCC1)N(C)C.c1(ccccc1)C
• Title of publication: Reaction of [σ:η5-(C9H6)C2B9H10]Zr(NMe2)(DME) with Guanidines: Metallacarborane-Mediated C-N Bond Cleavage and 1,5-Sigmatropic Rearrangement
• Authors of publication: Hao Shen; Hoi-Shan Chan; Zuowei Xie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12934 - 12935
• a: 11.3305 ± 0.0013 Å
• b: 15.3191 ± 0.0018 Å
• c: 28.606 ± 0.003 Å
• α: 90°
• β: 100.053 ± 0.003°
• γ: 90°
• Cell volume: 4889 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No