Information card for entry 2009046

Structure parameters

• Chemical name: Sodium hydrogen trans-1-propene-1,3-dicarboxylate
• Formula: C5 H5 Na O4
• Calculated formula: C5 H5 Na O4
• SMILES: C(=C\CC(=O)[O-])/C(=O)O.[Na+]
• Title of publication: Sodium hydrogen <i>trans</i>-glutaconate and ammonium hydrogen <i>trans</i>-glutaconate
• Authors of publication: Taka, Jun-ichiro; Kashino, Setsuo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 10
• Pages of publication: 1620 - 1623
• a: 5.29 ± 0.004 Å
• b: 18.214 ± 0.006 Å
• c: 6.781 ± 0.003 Å
• α: 90°
• β: 111.66 ± 0.04°
• γ: 90°
• Cell volume: 607.2 ± 0.6 ų
• Cell temperature: 295 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 significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No