Information card for entry 2213553

Structure parameters

• Chemical name: Aqua[N,N'-bis(4-methyl-1,3-benzothiazol-2-yl)pyridine-2,6- dicarboxamidato(2-)]copper(II)
• Formula: C23 H17 Cu N5 O3 S2
• Calculated formula: C23 H17 Cu N5 O3 S2
• SMILES: c12cccc3C(=O)N(c4nc5c(cccc5s4)C)[Cu](N(C1=O)c1nc4c(cccc4s1)C)([n]23)[OH2]
• Title of publication: Aqua[<i>N</i>,<i>N</i>'-bis(4-methyl-1,3-benzothiazol-2-yl)pyridine-2,6-dicarboxamidato(2{-})]copper(II)
• Authors of publication: Liu, Sheng-Gui; Ni, Chun-Lin; Li, Yi-Zhi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m1259 - m1260
• a: 8.757 ± 0.0011 Å
• b: 11.208 ± 0.002 Å
• c: 11.302 ± 0.002 Å
• α: 89.91 ± 0.003°
• β: 76.45 ± 0.003°
• γ: 89.53 ± 0.003°
• Cell volume: 1078.4 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0806
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes