Information card for entry 2017961

Structure parameters

• Chemical name: aquabromido(1-cyanomethyl-4-aza-1-azoniabicyclo[2.2.2]octane- κ<i>N</i>^4^)bis(nitrito-κ^2^<i>O</i>,<i>O</i>')cadmium(II) monohydrate
• Formula: C8 H18 Br Cd N5 O6
• Calculated formula: C8 H18 Br Cd N5 O6
• SMILES: C1C[N+]2(CC[N]1(CC2)[Cd]12([O]=NO1)([O]=NO2)([OH2])Br)CC#N.O
• Title of publication: Mononuclear and dinuclear bromide‒nitrite cadmium(II) complexes with related 1,4-diazabicyclo[2.2.2]octane ligands
• Authors of publication: Cai, Ying
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: m13 - m16
• a: 7.343 ± 0.002 Å
• b: 16.254 ± 0.005 Å
• c: 12.85 ± 0.004 Å
• α: 90°
• β: 99.505 ± 0.005°
• γ: 90°
• Cell volume: 1512.6 ± 0.8 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: 0.0412
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes