Information card for entry 2010177

Structure parameters

• Common name: hexa-aqua-magnesium bis(p-chloro-trans-cinnamate)
• Chemical name: hexa-aqua-magnesium bis(4-chloro-(E)-3-phenyl-2-propenoate
• Formula: C18 H24 Cl2 Mg O10
• Calculated formula: C18 H24 Cl2 Mg O10
• SMILES: c1c(Cl)ccc(/C=C/C(=O)[O-])c1.[OH2][Mg]([OH2])([OH2])([OH2])([OH2])[OH2].C(=O)(/C=C/c1ccc(cc1)Cl)[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: 5.779 ± 0.001 Å
• b: 5.3 ± 0.003 Å
• c: 35.811 ± 0.005 Å
• α: 90°
• β: 95.06 ± 0.02°
• γ: 90°
• Cell volume: 1092.6 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections: 0.0996
• Weighted residual factors for significantly intense reflections: 0.0903
• Goodness-of-fit parameter for all reflections: 1.094
• Goodness-of-fit parameter for significantly intense reflections: 1.18
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No