Information card for entry 7054792

Structure parameters

• Chemical name: A-catena(aqua-dichloro-caffein-copper(II))
• Formula: C8 H12 Cl2 Cu N4 O3
• Calculated formula: C8 H10 Cl2 Cu N4 O3
• SMILES: c1[n](c2c(C(=O)N(C(=O)N2C)C)n1C)[Cu]([OH2])(Cl)Cl
• Title of publication: Absolute asymmetric synthesis of five-coordinate complexes
• Authors of publication: Lennartson, Anders; Håkansson, Mikael
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 8
• Pages of publication: 5936
• a: 5.7841 ± 0.0014 Å
• b: 13.342 ± 0.002 Å
• c: 16.26 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1254.8 ± 0.4 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No