Information card for entry 7028369

Structure parameters

• Formula: C12 H20 N2 O2
• Calculated formula: C12 H20 N2 O2
• SMILES: n1(c([n+](cc1)C(C)(C)C)C(=O)[O-])C(C)(C)C
• Title of publication: Computational and experimental investigations of CO2 and N2O fixation by sterically demanding N-heterocyclic carbenes (NHC) and NHC/borane FLP systems.
• Authors of publication: Theuergarten, Eileen; Bannenberg, Thomas; Walter, Marc D.; Holschumacher, Dirk; Freytag, Matthias; Daniliuc, Constantin G.; Jones, Peter G.; Tamm, Matthias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 4
• Pages of publication: 1651 - 1662
• a: 13.7743 ± 0.0003 Å
• b: 13.7329 ± 0.0004 Å
• c: 12.8256 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2426.1 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No