Information card for entry 7102746

Structure parameters

• Formula: C28 H40 N2 O3
• Calculated formula: C28 H40 N2 O3
• SMILES: n1(c[n+](cc1)C12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C2)C3.CC([O-])=CC(=O)OC
• Title of publication: Reactivity of a N-heterocyclic carbene, 1,3-di-(1-adamantyl) imidazol-2-ylidene, with a pseudo-acid: structural characterization of Claisen condensation adduct.
• Authors of publication: Grasa, Gabriela A; Singh, Rohit; Scott, Natalie M; Stevens, Edwin D; Nolan, Steven P
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 24
• Pages of publication: 2890 - 2891
• a: 13.5366 ± 0.0013 Å
• b: 11.6995 ± 0.0012 Å
• c: 15.7153 ± 0.0015 Å
• α: 90°
• β: 93.217 ± 0.002°
• γ: 90°
• Cell volume: 2484.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.039
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No