Information card for entry 7215960

Structure parameters

• Formula: C22 H48 Cl2 Mg N4 O8
• Calculated formula: C22 H48 Cl2 Mg N4 O8
• SMILES: [Mg]([O]=C1N([C@H](C(=O)N)CC)C[C@@H](C1)CCC)([O]=C1N([C@H](C(=O)N)CC)C[C@@H](C1)CCC)([OH2])([OH2])([OH2])[OH2].[Cl-].[Cl-]
• Title of publication: Ionic co-crystals of racetams: solid-state properties enhancement of neutral active pharmaceutical ingredients via addition of Mg2+ and Ca2+ chlorides
• Authors of publication: Grepioni, Fabrizia; Wouters, Johan; Braga, Dario; Nanna, Saverio; Fours, Baptiste; Coquerel, Gérard; Longfils, Geraldine; Rome, Sandrine; Aerts, Luc; Quéré, Luc
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 5887
• a: 8.863 ± 0.001 Å
• b: 23.742 ± 0.002 Å
• c: 8.907 ± 0.001 Å
• α: 90°
• β: 116.86 ± 0.01°
• γ: 90°
• Cell volume: 1672.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No