Information card for entry 2231679

Structure parameters

• Chemical name: 1-Bromomethyl-1,4-diazoniabicyclo[2.2.2]octane tetrachloridozincate
• Formula: C7 H15 Br Cl4 N2 Zn
• Calculated formula: C7 H15 Br Cl4 N2 Zn
• SMILES: [Zn](Cl)(Cl)([Cl-])[Cl-].BrC[N+]12CC[NH+](CC2)CC1
• Title of publication: 1-Bromomethyl-1,4-diazoniabicyclo[2.2.2]octane tetrachloridozincate
• Authors of publication: Shi, Ping Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: m1297
• a: 10.253 ± 0.002 Å
• b: 12.214 ± 0.002 Å
• c: 11.147 ± 0.002 Å
• α: 90°
• β: 90.97 ± 0.03°
• γ: 90°
• Cell volume: 1395.7 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes