Information card for entry 2012448

Structure parameters

• Chemical name: Bis(pyridine-2,6-dimethanol)copper(II) disaccharinate dihydrate
• Formula: C28 H30 Cu N4 O12 S2
• Calculated formula: C28 H30 Cu N4 O12 S2
• SMILES: [Cu]1234([OH]Cc5[n]3c(ccc5)C[OH]1)[OH]Cc1[n]4c(ccc1)C[OH]2.O.O.S1(=O)(=O)[N-]C(=O)c2ccccc12.S1(=O)(=O)[N-]C(=O)c2ccccc12
• Title of publication: Bis(pyridine-2,6-dimethanol-<i>N</i>,<i>O</i>,<i>O</i>')cobalt(II) and -copper(II) disaccharinate dihydrate: three-dimensional structures with extensive hydrogen bonds and aromatic π‒π-stacking interactions
• Authors of publication: Andac, Omer; Guney, Serkan; Topcu, Yildiray; Yilmaz, Veysel T.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: m17 - m20
• a: 8.1544 ± 0.0004 Å
• b: 12.4805 ± 0.0005 Å
• c: 15.751 ± 0.0007 Å
• α: 93.195 ± 0.001°
• β: 97.501 ± 0.001°
• γ: 97.877 ± 0.001°
• Cell volume: 1569.85 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes