Information card for entry 2206317

Structure parameters

• Chemical name: Diaquadithiocyanatocopper(II)
• Formula: C2 H4 Cu N2 O2 S2
• Calculated formula: C2 H4 Cu N2 O2 S2
• SMILES: [Cu]([OH2])([OH2])(N=C=S)N=C=S
• Title of publication: Diaquadithiocyanatocopper(II)
• Authors of publication: Wu, Tao; Ma, Ming-Zhi; Zhou, Rui; Li, Dan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: m1401 - m1402
• a: 13.962 ± 0.001 Å
• b: 6.009 ± 0.001 Å
• c: 8.877 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 744.76 ± 0.16 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes