Information card for entry 4087976

Structure parameters

• Formula: C21 H32 N2 O2
• Calculated formula: C21 H32 N2 O2
• SMILES: C(C1=NC(C)(C)CO1)(C1=NC(C)(C)CO1)(C1C(=C(C)C(=C1C)C)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: 16.5452 ± 0.0013 Å
• b: 11.8054 ± 0.001 Å
• c: 10.628 ± 0.0009 Å
• α: 90°
• β: 91.602 ± 0.001°
• γ: 90°
• Cell volume: 2075.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0722
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1808
• Weighted residual factors for all reflections included in the refinement: 0.1895
• 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