Information card for entry 2223196

Structure parameters

• Common name: sodium <i>trans</i>-2-nitrocinnamate dihydrate
• Chemical name: <i>catena</i>-poly[aquasodium-μ~2~-aqua-μ~3~-2-nitrocinnamato]
• Formula: C9 H10 N Na O6
• Calculated formula: C9 H10 N Na O6
• SMILES: [Na+].O.O.O=N(=O)c1c(cccc1)/C=C/C(=O)[O-]
• Title of publication: Sodium 2-nitrocinnamate dihydrate: a one-dimensional hydrogen-bonded coordination polymer
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: m1048
• a: 19.4179 ± 0.0007 Å
• b: 3.6899 ± 0.0002 Å
• c: 14.8738 ± 0.0007 Å
• α: 90°
• β: 92.239 ± 0.004°
• γ: 90°
• Cell volume: 1064.9 ± 0.09 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• 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: 0.0522
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes