Information card for entry 7201920

Structure parameters

• Formula: C18 H34 Cl2 Cu N2 O4
• Calculated formula: C18 H34 Cl2 Cu N2 O4
• SMILES: C(=O)(CC1(CCCCC1)C[NH3+])O[Cu](Cl)(Cl)OC(=O)CC1(CCCCC1)C[NH3+]
• Title of publication: Simple and quantitative mechanochemical preparation of the first zinc and copper complexes of the neuroleptic drug gabapentin
• Authors of publication: Braga, Dario; Grepioni, Fabrizia; Maini, Lucia; Brescello, Roberto; Cotarca, Livius
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 469
• a: 11.865 ± 0.006 Å
• b: 6.75 ± 0.004 Å
• c: 15.109 ± 0.009 Å
• α: 90°
• β: 112.87 ± 0.02°
• γ: 90°
• Cell volume: 1114.9 ± 1.1 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1101
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1838
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No