Information card for entry 2235596

Structure parameters

• Chemical name: Di-μ-adipato-κ^4^<i>O</i>^1^:<i>O</i>^6^-bis{aqua[5,6-diphenyl-3-(pyridin-2- yl)-1,2,4-triazine-κ^2^<i>N</i>^2^,<i>N</i>^3^]copper(II)}
• Formula: C52 H48 Cu2 N8 O10
• Calculated formula: C52 H48 Cu2 N8 O10
• SMILES: c1cccc2c3[n]([Cu]4([n]12)(OC(=O)CCCCC(=O)O[Cu]1([n]2nc(c5ccccc5)c(nc2c2cccc[n]12)c1ccccc1)(OC(=O)CCCCC(=O)O4)[OH2])[OH2])nc(c1ccccc1)c(n3)c1ccccc1
• Title of publication: Di-μ-adipato-κ^4^<i>O</i>^1^:<i>O</i>^6^-bis{aqua[5,6-diphenyl-3-(pyridin-2-yl)-1,2,4-triazine-κ^2^<i>N</i>^2^,<i>N</i>^3^]copper(II)}
• Authors of publication: Xu, Wei; Qi, Jin–Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: m906
• a: 9.4825 ± 0.0019 Å
• b: 10.616 ± 0.002 Å
• c: 13.08 ± 0.003 Å
• α: 78.96 ± 0.03°
• β: 68.76 ± 0.03°
• γ: 76.85 ± 0.03°
• Cell volume: 1186.4 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.112
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes