Information card for entry 7215962

Structure parameters

• Formula: C20 H36 Cl2 F4 Mg N4 O8
• Calculated formula: C20 H36 Cl2 F4 Mg N4 O8
• SMILES: [OH2][Mg]([O]=C1C[C@H](CN1[C@H](C(=O)N)CC)C=C(F)F)([O]=C1C[C@H](CN1[C@H](C(=O)N)CC)C=C(F)F)([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: 8.85 ± 0.002 Å
• b: 8.85 ± 0.002 Å
• c: 34.827 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2362.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0827
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No