Information card for entry 2003560

Structure parameters

• Common name: Sodium o-chloro-trans-cinnamate dihydrate
• Formula: C9 H10 Cl Na O4
• Calculated formula: C9 H10 Cl Na O4
• SMILES: [Na+].Clc1c(/C=C/C(=O)[O-])cccc1.O.O
• Title of publication: Sodium 3-(2-Chlorophenyl)propenoate Dihydrate and Tetraaquamagnesium Bis[3-(2-hydroxyphenyl)propenoate]
• Authors of publication: Kariuki, B. M.; Valim, J. B.; Jones, W.; King, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 6
• Pages of publication: 1051 - 1053
• a: 14.506 ± 0.004 Å
• b: 3.7329 ± 0.001 Å
• c: 19.245 ± 0.003 Å
• α: 90°
• β: 91.45 ± 0.02°
• γ: 90°
• Cell volume: 1041.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections: 0.1037
• Weighted residual factors for significantly intense reflections: 0.0943
• Goodness-of-fit parameter for all reflections: 1.067
• Goodness-of-fit parameter for significantly intense reflections: 1.156
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No