Information card for entry 1515687

Structure parameters

• Formula: C64 H88 Cl2 N8 O5 Zr2
• Calculated formula: C64 H88 Cl2 N8 O5 Zr2
• SMILES: [Zr]123(Cl)(N(c4c(N1C(C)C)cc(OC)cc4)c1c(N2C(C)C)cc(OC)cc1)N([Zr]12(Cl)(N(c4c(N1C(C)C)cc(OC)cc4)c1c(N2C(C)C)cc(OC)cc1)N3c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C.O(CC)CC
• Title of publication: Catalytic nitrene transfer by a zirconium(iv) redox-active ligand complex
• Authors of publication: Nguyen, Andy I.; Zarkesh, Ryan A.; Lacy, David C.; Thorson, Megan K.; Heyduk, Alan F.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 1
• Pages of publication: 166
• a: 14.7192 ± 0.0007 Å
• b: 20.6103 ± 0.0009 Å
• c: 21.1775 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6424.6 ± 0.5 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No