Information card for entry 2017960

Structure parameters

• Chemical name: di-μ-bromido-bis[bromido(1-carboxymethyl-4-aza-1-azoniabicyclo[2.2.2]octane- κ<i>N</i>^4^)(nitrito-κ^2^<i>O</i>,<i>O</i>')cadmium(II)] dihydrate
• Formula: C16 H34 Br4 Cd2 N6 O10
• Calculated formula: C16 H34 Br4 Cd2 N6 O10
• SMILES: C1C[N+]2(CC[N]1(CC2)[Cd]12([O]=NO1)([Br][Cd]1([N]34CC[N+](CC3)(CC4)CC(=O)O)([O]=NO1)([Br]2)Br)Br)CC(=O)O.O.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: 8.779 ± 0.0018 Å
• b: 13.374 ± 0.003 Å
• c: 13.113 ± 0.003 Å
• α: 90°
• β: 101.99 ± 0.03°
• γ: 90°
• Cell volume: 1506 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes