Information card for entry 2234593

Structure parameters

• Chemical name: Aquatrichlorido(1-cyanomethyl-4-aza-1-azoniabicyclo[2.2.2]octane- κ<i>N</i>^4^)copper(II) monohydrate
• Formula: C8 H18 Cl3 Cu N3 O2
• Calculated formula: C8 H18 Cl3 Cu N3 O2
• SMILES: C1C[N+]2(CC[N]1(CC2)[Cu](Cl)(Cl)(Cl)[OH2])CC#N.O
• Title of publication: Aquatrichlorido(1-cyanomethyl-4-aza-1-azoniabicyclo[2.2.2]octane-κ<i>N</i>^4^)copper(II) monohydrate
• Authors of publication: Zhou, Qinqin; Zhang, Yi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: m674
• a: 24.301 ± 0.005 Å
• b: 8.2794 ± 0.0017 Å
• c: 14.069 ± 0.003 Å
• α: 90°
• β: 101.69 ± 0.03°
• γ: 90°
• Cell volume: 2771.9 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes