Information card for entry 4086182

Structure parameters

• Common name: [Zr]NMe2BH3
• Formula: C17 H48 B N5 Si3 Zr
• Calculated formula: C17 H48 B N5 Si3 Zr
• SMILES: [Zr]12345(N([Si](C)(C)C)CC[N]3(CCN2[Si](C)(C)C)CCN1[Si](C)(C)C)[N](C)([BH]([H]4)[H]5)C
• Title of publication: Zirconium-Catalyzed Amine Borane Dehydrocoupling and Transfer Hydrogenation
• Authors of publication: Erickson, Karla A.; Stelmach, John P. W.; Mucha, Neil T.; Waterman, Rory
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 19
• Pages of publication: 4693
• a: 24.936 ± 0.003 Å
• b: 17.7815 ± 0.0018 Å
• c: 17.424 ± 0.003 Å
• α: 90°
• β: 132.751 ± 0.001°
• γ: 90°
• Cell volume: 5673.1 ± 1.3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0226
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No