Information card for entry 2210022

Structure parameters

• Chemical name: Acetatoaqua(di-2-pyridylamine)isothiocyanatocopper(II)
• Formula: C13 H14 Cu N4 O3 S
• Calculated formula: C13 H14 Cu N4 O3 S
• SMILES: C(=O)(O[Cu]1([n]2c(Nc3cccc[n]13)cccc2)(N=C=S)[OH2])C
• Title of publication: Acetatoaqua(di-2-pyridylamine)isothiocyanatocopper(II)
• Authors of publication: Youngme, Sujittra; Chotkhun, Thidarat; Chaichit, Narongsak
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: m1793 - m1795
• a: 6.9742 ± 0.0001 Å
• b: 13.2883 ± 0.0001 Å
• c: 17.0472 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1579.85 ± 0.03 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.022
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes