Information card for entry 4084448

Structure parameters

• Formula: C76 H86 B2 Cl16 N8 O2 Zr2
• Calculated formula: C76 H86 B2 Cl16 N8 O2 Zr2
• SMILES: [Zr]12345([H][Zr]678([H]1)([N]13CC[N]4(CCN5CC[N]2(CC1)C)C)N1CC[N]7(CCN8CC[N]6(CC1)C)C)([O]1CCCC1)[O]1CCCC1.Clc1cc(cc(Cl)c1)[B-](c1cc(Cl)cc(Cl)c1)(c1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cl)c1.Clc1cc(cc(Cl)c1)[B-](c1cc(Cl)cc(Cl)c1)(c1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cl)c1
• 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: 14.8816 ± 0.001 Å
• b: 16.6278 ± 0.0011 Å
• c: 17.9682 ± 0.0012 Å
• α: 87.5515 ± 0.0011°
• β: 66.8464 ± 0.001°
• γ: 85.0735 ± 0.0011°
• Cell volume: 4072.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.188
• 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: Yes
• Has Fobs: No