Information card for entry 4314158

Structure parameters

• Formula: C20 H24 Cu2 N2 O11 S2
• Calculated formula: C20 H24 Cu2 N2 O11 S2
• SMILES: [Cu]12([N]3=C(c4c(O2)cccc4)SC[C@@H]3C(=O)O1)([OH2])[OH2][Cu]12(Oc3ccccc3C3=[N]2[C@H](CS3)C(=O)O1)[OH2].O.O.[Cu]12([N]3=C(c4c(O2)cccc4)SC[C@H]3C(=O)O1)([OH2])[OH2][Cu]12(Oc3ccccc3C3=[N]2[C@@H](CS3)C(=O)O1)[OH2].O.O
• Title of publication: Generation of an Equilibrating Collection of Crystalline Solids from a Dynamic Combinational Library
• Authors of publication: Ke-liang Pang; Dong Guo; Chun-ying Duan; Hong Mo; Qing-jin Meng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5453 - 5455
• a: 5.6347 ± 0.0006 Å
• b: 15.8715 ± 0.0017 Å
• c: 26.691 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2387 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No