Information card for entry 4084445

Structure parameters

• Formula: C18 H44 N4 Si2 Zr
• Calculated formula: C18 H44 N4 Si2 Zr
• SMILES: [Zr]123(N4CC[N]1(CCN2CC[N]3(CC4)C)C)(C[Si](C)(C)C)C[Si](C)(C)C
• Title of publication: Neutral and Cationic Zirconium Hydrides Supported by a Dianionic (NNNN)-Type Macrocycle Ligand
• Authors of publication: Kulinna, Heiko; Spaniol, Thomas P.; Okuda, Jun
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2160
• a: 13.4537 ± 0.0009 Å
• b: 10.8525 ± 0.0007 Å
• c: 18.4555 ± 0.001 Å
• α: 90°
• β: 115.034 ± 0.004°
• γ: 90°
• Cell volume: 2441.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0378
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No