Information card for entry 2211909

Structure parameters

• Chemical name: catena-Poly[copper(II)-μ-aqua-di-μ-benzotriazole]
• Formula: C12 H10 Cu N6 O
• Calculated formula: C12 H10 Cu N6 O
• SMILES: [Cu]1(n2nnc3c2cccc3)(n2nc3c(n2)cccc3)[n]2n([Cu]n3[n]1c1c(n3)cccc1)c1c(n2)cccc1.O.O
• Title of publication: <i>catena</i>-Poly[copper(II)-μ-aqua-di-μ-benzotriazole]
• Authors of publication: Yun Gong; Xiao-Hong Huang; Zhi-Ning Xia; Mai-Xia Gao; Huai-Li Zheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: m216 - m218
• a: 26.5 ± 0.003 Å
• b: 6.884 ± 0.002 Å
• c: 17.124 ± 0.003 Å
• α: 90°
• β: 125.609 ± 0.003°
• γ: 90°
• Cell volume: 2539.7 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes