Information card for entry 2234574

Structure parameters

• Chemical name: 1-Cyanomethyl-1,4-diazoniabicyclo[2.2.2]octane tetrachloridocobaltate(II)
• Formula: C8 H15 Cl4 Co N3
• Calculated formula: C8 H15 Cl4 Co N3
• SMILES: [Co](Cl)(Cl)([Cl-])[Cl-].[NH+]12CC[N+](CC#N)(CC2)CC1
• Title of publication: 1-Cyanomethyl-1,4-diazoniabicyclo[2.2.2]octane tetrachloridocobaltate(II)
• Authors of publication: Zhang, Yi; Zhu, Bo-Han
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: m665
• a: 8.3085 ± 0.0017 Å
• b: 13.604 ± 0.003 Å
• c: 12.185 ± 0.002 Å
• α: 90°
• β: 93.78 ± 0.03°
• γ: 90°
• Cell volume: 1374.3 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0528
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes