Information card for entry 2008696

Structure parameters

• Chemical name: Diaqua-[2-(2,6-dichloroanilino)phenyl]acetate magnesium
• Formula: C28 H36 Cl4 Mg N2 O12
• Calculated formula: C28 H36 Cl4 Mg N2 O12
• SMILES: [Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].c1(c(cccc1)CC(=O)[O-])Nc1c(cccc1Cl)Cl.O.c1(c(cccc1)CC(=O)[O-])Nc1c(cccc1Cl)Cl.O
• Title of publication: A hydrated diclofenac salt of the hexaaquamagnesium ion
• Authors of publication: Castellari, Carlo; Comelli, Fabio; Ottani, Stefano
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 1054 - 1056
• a: 11.67 ± 0.003 Å
• b: 8.538 ± 0.002 Å
• c: 34.208 ± 0.01 Å
• α: 90°
• β: 92.58 ± 0.02°
• γ: 90°
• Cell volume: 3405 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.207
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes