Information card for entry 8102074

Structure parameters

• Chemical name: bis-hydrogenbetaine tetrachlorocuprate(II) monohydrate
• Formula: C10 H26 Cl4 Cu N2 O5
• Calculated formula: C10 H26 Cl4 Cu N2 O5
• SMILES: [Cu](Cl)(Cl)([Cl-])[Cl-].OC(=O)C[N+](C)(C)C.[N+](CC(=O)O)(C)(C)C.O
• Title of publication: Crystal structure of bis(hydrogenbetaine) tetrachlorocuprate(II) monohydrate, [(CH~3~)~3~NCH~2~COOH]~2~[CuCl~4~] · H~2~O
• Authors of publication: Schreuer, J.; Wiehl, L.; Wagner, A.; Hofmann, P.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 4
• Pages of publication: 525 - 526
• a: 14.0527 ± 0.0015 Å
• b: 9.1089 ± 0.0007 Å
• c: 16.4085 ± 0.0017 Å
• α: 90°
• β: 105.013 ± 0.009°
• γ: 90°
• Cell volume: 2028.7 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No