Information card for entry 7032623

Structure parameters

• Chemical name: PNNimethyllactone
• Formula: C22 H38 N Ni O3 P
• Calculated formula: C22 H38 N Ni O3 P
• SMILES: C1(=O)C(C[Ni]2([n]3ccccc3C[P]2(C(C)(C)C)C(C)(C)C)O1)C.C1CCCO1
• Title of publication: Nickel promoted functionalization of CO2 to anhydrides and ketoacids.
• Authors of publication: Greenburg, Zoe R.; Jin, Dong; G Williard, Paul; Bernskoetter, Wesley H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 42
• Pages of publication: 15990 - 15996
• a: 8.594 ± 0.006 Å
• b: 10.39 ± 0.009 Å
• c: 13.017 ± 0.009 Å
• α: 91.72 ± 0.02°
• β: 91.051 ± 0.017°
• γ: 90.39 ± 0.02°
• Cell volume: 1161.6 ± 1.5 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2492
• Residual factor for significantly intense reflections: 0.1344
• Weighted residual factors for significantly intense reflections: 0.3141
• Weighted residual factors for all reflections included in the refinement: 0.3633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No