Information card for entry 4022651

Structure parameters

• Chemical name: 3-pentenenitrile, 2-nitro-5-oxo-, ion(-1), sodium
• Formula: C5 H5 N2 Na O4
• Calculated formula: C5 H5 N2 Na O4
• SMILES: N#CC(=N([O-])=O)/C=C/C=O.[Na+].O
• Title of publication: Structures of the Intermediates Formed in the Ring-Opening Reaction of 2-Chloro-3-nitropyridine
• Authors of publication: LeRoy W. Haynes; Virginia B. Pett
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 633 - 635
• a: 3.5647 ± 0.0008 Å
• b: 10.192 ± 0.002 Å
• c: 10.679 ± 0.002 Å
• α: 109.196 ± 0.004°
• β: 98.77 ± 0.004°
• γ: 95.216 ± 0.004°
• Cell volume: 357.98 ± 0.14 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Ambient diffracton pressure: 100 kPa
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No