Information card for entry 2222810

Structure parameters

• Chemical name: 3-Ethynyl-2,2,5,5-tetramethyl-1-oxyl-3-pyrroline
• Formula: C10 H14 N O
• Calculated formula: C10 H14 N O
• SMILES: O=[N]1C(C=C(C1(C)C)C#C)(C)C
• Title of publication: 3-Ethynyl-2,2,5,5-tetramethyl-1-oxyl-3-pyrroline
• Authors of publication: Frolow, Olga; Bats, Jan W.; Engels, Joachim W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1848
• a: 7.9326 ± 0.0015 Å
• b: 19.058 ± 0.004 Å
• c: 6.5989 ± 0.0011 Å
• α: 90°
• β: 104.333 ± 0.014°
• γ: 90°
• Cell volume: 966.6 ± 0.3 ų
• Cell temperature: 167 ± 2 K
• Ambient diffraction temperature: 167 ± 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: 0.0975
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes