Information card for entry 4087978

Structure parameters

• Formula: C44 H68 Mg2 N4 O4
• Calculated formula: C44 H68 Mg2 N4 O4
• SMILES: [Mg]123456([c]7([c]1(C)[c]2([c]3(C)[c]47C)C)C(C1=NC(C)(C)CO1)(C)C1=[N]5C(C)(C)CO1)[CH3][Mg]12345([c]7([c]1(C)[c]2([c]3(C)[c]47C)C)C(C1=NC(C)(C)CO1)(C)C1=[N]5C(C)(C)CO1)[CH3]6
• 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: 8.6196 ± 0.0009 Å
• b: 15.5542 ± 0.0016 Å
• c: 16.8375 ± 0.0018 Å
• α: 90°
• β: 92.481 ± 0.0017°
• γ: 90°
• Cell volume: 2255.3 ± 0.4 ų
• Cell temperature: 173 ± 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: 0.0692
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No