Information card for entry 7022735

Structure parameters

• Formula: C20 H29 Cu N2 Na2 O14.5 S2
• Calculated formula: C20 H18 Cu N2 Na2 O14.5 S2
• SMILES: C12C(CCCC1)[N]1=Cc3cc(S(=O)(=O)[O-])ccc3O[Cu]31[N]2=Cc1cc(S(=O)(=O)[O-])ccc1O3.O.O.O.O.[Na+].[Na+].O.O.O
• Title of publication: μ-Hydroxyl trinuclear copper(II) clusters: reactivity and unusual formation in the three-component synthesis of 1,2,3-triazoles in aqueous media.
• Authors of publication: Cai, Yuan-Bo; Liang, Lei; Zhang, Jing; Sun, Hao-Ling; Zhang, Jun-Long
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 15
• Pages of publication: 5390 - 5400
• a: 7.8998 ± 0.0004 Å
• b: 11.5756 ± 0.0007 Å
• c: 16.69 ± 0.0009 Å
• α: 103.382 ± 0.004°
• β: 94.177 ± 0.004°
• γ: 103.844 ± 0.004°
• Cell volume: 1428.3 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.2168
• Weighted residual factors for all reflections included in the refinement: 0.2273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No