Information card for entry 4087980

Structure parameters

• Formula: C24 H45 N4 O2 Zr
• Calculated formula: C23 H41 N5 O2 Zr
• SMILES: [Zr]12345([cH]6[cH]1[cH]2[c]3([cH]46)C(C1=[N]5C(CO1)(C)C)(C)C1=NC(CO1)(C)C)(N(C)C)(N(C)C)N(C)C
• Title of publication: Cyclopentadienyl-bis(oxazoline) Magnesium and Zirconium Complexes in Aminoalkene Hydroaminations
• Authors of publication: Eedugurala, Naresh; Hovey, Megan; Ho, Hung-An; Jana, Barun; Lampland, Nicole L.; Ellern, Arkady; Sadow, Aaron D.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 23
• Pages of publication: 5566
• a: 9.1768 ± 0.0007 Å
• b: 10.8157 ± 0.0008 Å
• c: 13.5557 ± 0.001 Å
• α: 97.781 ± 0.001°
• β: 102.435 ± 0.001°
• γ: 93.238 ± 0.001°
• Cell volume: 1296.68 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0385
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No