Information card for entry 7115557

Structure parameters

• Formula: C48 H102 N12 O6 Zr3
• Calculated formula: C48 H102 N12 O6 Zr3
• SMILES: [O]12[O]3[Zr]4561([O]1[O]4[Zr]4781([O]1[O]4[Zr]49231([N](=C(N4C(C)C)C)C(C)C)[N](=C(N9C(C)C)C)C(C)C)([N](=C(N8C(C)C)C)C(C)C)[N](=C(N7C(C)C)C)C(C)C)([N](=C(N6C(C)C)C)C(C)C)[N](=C(N5C(C)C)C)C(C)C
• Title of publication: Reactions of zirconium amide amidinates with dioxygen. Observation of an unusual peroxo intermediate in the formation of oxo compounds
• Authors of publication: Adam C. Lamb; Zheng Lu; Zi-Ling Xue
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 10517
• a: 23.4504 ± 0.0004 Å
• b: 13.3481 ± 0.0002 Å
• c: 20.7646 ± 0.0003 Å
• α: 90°
• β: 103.285 ± 0.001°
• γ: 90°
• Cell volume: 6325.76 ± 0.17 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: 0.0355
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No