Information card for entry 7102398

Structure parameters

• Formula: C28 H36 N2 O2
• Calculated formula: C28 H36 N2 O2
• SMILES: O=C([O-])c1n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Reversible carboxylation of N-heterocyclic carbenes.
• Authors of publication: Duong, Hung A; Tekavec, Thomas N; Arif, Atta M; Louie, Janis
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 1
• Pages of publication: 112 - 113
• a: 12.6385 ± 0.0007 Å
• b: 12.5779 ± 0.0008 Å
• c: 16.6868 ± 0.0012 Å
• α: 90°
• β: 92.993 ± 0.002°
• γ: 90°
• Cell volume: 2649 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• 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: 0.1638
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.1886
• Weighted residual factors for all reflections included in the refinement: 0.2314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No