Information card for entry 4074369

Structure parameters

• Formula: C56 H96 N10 O5 Zr2
• Calculated formula: C56 H96 N10 O5 Zr2
• SMILES: [Zr](Oc1c(nc(nc1C(C)(C)C)C)C(C)(C)C)(O[Zr](Oc1c(nc(nc1C(C)(C)C)C)C(C)(C)C)(Oc1c(nc(nc1C(C)(C)C)C)C(C)(C)C)N(C)C)(Oc1c(nc(nc1C(C)(C)C)C)C(C)(C)C)N(C)C
• Title of publication: Group 4 Bis(pyrimidinoxide) Complexes. Investigations of Electronic Effects in Catalytic Hydroamination
• Authors of publication: Lee, Alison V.; Schafer, Laurel L.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 22
• Pages of publication: 5249
• a: 15.3557 ± 0.0009 Å
• b: 17.0718 ± 0.001 Å
• c: 27.053 ± 0.0013 Å
• α: 90°
• β: 90.235 ± 0.002°
• γ: 90°
• Cell volume: 7091.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.266
• Weighted residual factors for all reflections included in the refinement: 0.2791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No