Information card for entry 2010176

Structure parameters

• Common name: Sodium p-chloro-trans-cinnamate monohydrate
• Chemical name: sodium 4-chloro-(E)-3-phenyl-2-propenoate monohydrate
• Formula: C9 H8 Cl Na O3
• Calculated formula: C9 H8 Cl Na O3
• SMILES: [Na+].Clc1ccc(/C=C/C(=O)[O-])cc1.O
• Title of publication: Monohydrate sodium and hexaaquamagnesium <i>p</i>-chloro-<i>trans</i>-cinnamates
• Authors of publication: Kariuki, B.M.; Valim, J.B.; Jones, W.; King, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 11
• Pages of publication: 1665 - 1667
• a: 6.2368 ± 0.001 Å
• b: 7.3286 ± 0.001 Å
• c: 21.438 ± 0.003 Å
• α: 95.834 ± 0.01°
• β: 97.413 ± 0.01°
• γ: 89.533 ± 0.01°
• Cell volume: 966.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• 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: 0.0865
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.1327
• Weighted residual factors for significantly intense reflections: 0.111
• Goodness-of-fit parameter for all reflections: 1.012
• Goodness-of-fit parameter for significantly intense reflections: 1.203
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No