Information card for entry 4112876

Structure parameters

• Formula: C31 H48 N3 P
• Calculated formula: C31 H48 N3 P
• SMILES: P1(N([C]N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)N(C(C)C)C(C)C
• Title of publication: A Stable Four-Membered N-Heterocyclic Carbene
• Authors of publication: Emmanuelle Despagnet-Ayoub; Robert H. Grubbs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 10198 - 10199
• a: 8.9994 ± 0.001 Å
• b: 26.366 ± 0.003 Å
• c: 12.6593 ± 0.0014 Å
• α: 90°
• β: 94.24 ± 0.002°
• γ: 90°
• Cell volume: 2995.6 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.496
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No