Information card for entry 2016000

Structure parameters

• Chemical name: tetra-<i>n</i>-butylammonium 4-nitro-5-oxo-2-pentenenitrilate
• Formula: C21 H39 N3 O3
• Calculated formula: C21 H39 N3 O3
• SMILES: C(CCC)[N+](CCCC)(CCCC)CCCC.C(=O)C(/C=C/C#N)=N(=O)[O-]
• Title of publication: Ring opening of pyridines: the pseudo-<i>cis</i> and pseudo-<i>trans</i> isomers of tetra-<i>n</i>-butylammonium 4-nitro-5-oxo-2-pentenenitrilate
• Authors of publication: Zeller, Matthias; Pett, Virginia B.; Haynes, LeRoy W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o343 - o346
• a: 9.7894 ± 0.0009 Å
• b: 18.3872 ± 0.0016 Å
• c: 12.2327 ± 0.0011 Å
• α: 90°
• β: 95.894 ± 0.002°
• γ: 90°
• Cell volume: 2190.2 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes