Information card for entry 2017820

Structure parameters

• Chemical name: [aquachlorido(2,2':6',2''-terpyridyl-κ^3^N,N',N'')]copper(II) [chlorido(2,2':6',2''-terpyridyl-κ^3^N,N',N'')(dithionato-κO)]cuprate(II) dihydrate
• Formula: C30 H28 Cl2 Cu2 N6 O9 S2
• Calculated formula: C30 H28 Cl2 Cu2 N6 O9 S2
• SMILES: [Cu]12(Cl)(OS(=O)(=O)S(=O)(=O)[O-])[n]3ccccc3c3[n]1c(ccc3)c1[n]2cccc1.[Cu]12(Cl)([OH2])[n]3ccccc3c3[n]1c(ccc3)c1[n]2cccc1.O.O
• Title of publication: Crystal-to-crystal transformation upon dehydration of a copper(II) 2,2':6',2''-terpyridine complex
• Authors of publication: Schmitt, Laurette; Labat, Gaël; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: m343 - m347
• a: 8.0705 ± 0.001 Å
• b: 8.589 ± 0.001 Å
• c: 25.177 ± 0.003 Å
• α: 83.096 ± 0.01°
• β: 82.87 ± 0.011°
• γ: 73.675 ± 0.011°
• Cell volume: 1655.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0459
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes