Information card for entry 7014325

Structure parameters

• Formula: C42 H74 N6 O8 Zr2
• Calculated formula: C42 H74 N6 O8 Zr2
• SMILES: C(C)(C)[O]1[Zr]234([N](=C5CCCCC5)O2)([N](=C2CCCCC2)O3)([N](=C2CCCCC2)O4)[O](C(C)C)[Zr]2341([N](=C1CCCCC1)O2)([N](=C1CCCCC1)O3)[N](=C1CCCCC1)O4
• Title of publication: Oximate-substituted zirconium alkoxides.
• Authors of publication: Baumann, Stefan O.; Puchberger, Michael; Schubert, Ulrich
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 6
• Pages of publication: 1401 - 1406
• a: 10.506 ± 0.003 Å
• b: 10.728 ± 0.003 Å
• c: 10.954 ± 0.003 Å
• α: 100.974 ± 0.004°
• β: 112.554 ± 0.004°
• γ: 91.132 ± 0.004°
• Cell volume: 1113.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No