Information card for entry 4084446

Structure parameters

• Formula: C34 H80 N8 Si2 Zr2
• Calculated formula: C34 H80 N8 Si2 Zr2
• SMILES: [Zr]12345([H][Zr]678([H]1)([N]13CC[N]4(CCN5CC[N]2(CC1)C)C)[N]1CC[N]7(CCN8CC[N]6(CC1)C)C)(C[Si](C)(C)C)C[Si](C)(C)C.C1CCCCC1
• 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: 17.448 ± 0.0017 Å
• b: 12.9787 ± 0.0012 Å
• c: 19.4705 ± 0.0019 Å
• α: 90°
• β: 107.802 ± 0.001°
• γ: 90°
• Cell volume: 4198 ± 0.7 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: 0.039
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No