Information card for entry 2017734

Structure parameters

• Chemical name: [μ~3~-<i>cis</i>-<i>N</i>-(2-Aminoethyl)-<i>N</i>'-(2- carboxylatophenyl)oxamidato(3-)]bis(2,2'-diamino-4,4'- bithiazole)tetracopper(II) bis(2,4,6-trinitrophenolate)
• Formula: C46 H36 Cu4 N20 O22 S4
• Calculated formula: C46 H36 Cu4 N20 O22 S4
• SMILES: C12c3c([N]4[Cu]5([N](=C6C=4O[Cu]4([n]7c(N)scc7c7[n]4c(N)sc7)([O]=C4c7c([N]8=C9C(=[N]%10[Cu]8([NH2]CC%10)O4)O[Cu]4([O]=2)([n]2c(N)scc2c2[n]4c(N)sc2)O9)cccc7)O6)CC[NH2]5)O1)cccc3.N(=O)(=O)c1cc(cc(c1[O-])N(=O)=O)N(=O)=O.N(=O)(=O)c1cc(cc(c1[O-])N(=O)=O)N(=O)=O
• Title of publication: [μ~3~-<i>cis</i>-<i>N</i>-(2-Aminoethyl)-<i>N</i>'-(2-carboxylatophenyl)oxamidato(3{-})]bis(2,2'-diamino-4,4'-bi-1,3-thiazole)tetracopper(II) bis(2,4,6-trinitrophenolate)
• Authors of publication: Li, Xiao-Wen; Li, Yan-Tuan; Wu, Zhi-Yong; Jiang, Fu-Bin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: m218 - m221
• a: 10.5528 ± 0.0002 Å
• b: 10.9391 ± 0.0002 Å
• c: 13.1938 ± 0.0002 Å
• α: 102.367 ± 0.001°
• β: 98.134 ± 0.001°
• γ: 105.059 ± 0.001°
• Cell volume: 1404.91 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0581
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes