Information card for entry 7028370

Structure parameters

• Formula: C14 H24 N2 O2
• Calculated formula: C14 H24 N2 O2
• SMILES: n1(c([n+](c(c1C)C)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: 13.4475 ± 0.0007 Å
• b: 12.6951 ± 0.0007 Å
• c: 16.1958 ± 0.0009 Å
• α: 90°
• β: 97.919 ± 0.005°
• γ: 90°
• Cell volume: 2738.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0899
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No