Information card for entry 7008681

Structure parameters

• Chemical name: [N,N'-bis(2-hydroxy-5-tert-butylbenzylidene)-trans- 1,2-dicyclohexylamino]copper(II) hydrate
• Formula: C28 H38 Cu N2 O3
• Calculated formula: C28 H38 Cu N2 O3
• SMILES: [Cu]123[N]([C@@H]4CCCC[C@H]4[N]2=Cc2c(ccc(c2)C(C)(C)C)O3)=Cc2c(ccc(c2)C(C)(C)C)O1.O.[Cu]123[N]([C@H]4CCCC[C@@H]4[N]2=Cc2c(ccc(c2)C(C)(C)C)O3)=Cc2c(ccc(c2)C(C)(C)C)O1.O
• Title of publication: Copper(II) complexes of thioether-substituted salcyen and salcyan derivatives and their silver(I) adducts.
• Authors of publication: Sylvestre, Isabelle; Wolowska, Joanna; Kilner, Colin A.; McInnes, Eric J. L.; Halcrow, Malcolm A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 19
• Pages of publication: 3241 - 3249
• a: 10.465 ± 0.0001 Å
• b: 11.0662 ± 0.0002 Å
• c: 11.2949 ± 0.0002 Å
• α: 91.5998 ± 0.0008°
• β: 98.6155 ± 0.0008°
• γ: 97.9804 ± 0.0006°
• Cell volume: 1279.17 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0604
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No