Information card for entry 2228467

Structure parameters

• Chemical name: 1-Cyanomethyl-1,4-diazoniabicyclo[2.2.2]octane tetrachloridocuprate(II)
• Formula: C8 H15 Cl4 Cu N3
• Calculated formula: C8 H15 Cl4 Cu N3
• SMILES: [Cu](Cl)(Cl)([Cl-])[Cl-].[NH+]12CC[N+](CC#N)(CC1)CC2
• Title of publication: 1-Cyanomethyl-1,4-diazoniabicyclo[2.2.2]octane tetrachloridocuprate(II)
• Authors of publication: Wei, Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: m1625
• a: 8.2714 ± 0.0006 Å
• b: 13.6585 ± 0.0008 Å
• c: 12.1636 ± 0.001 Å
• α: 90°
• β: 96.501 ± 0.005°
• γ: 90°
• Cell volume: 1365.35 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes