Information card for entry 4314157

Structure parameters

• Formula: C10 H13 Cu N O6 S
• Calculated formula: C10 H13 Cu N O6 S
• SMILES: [Cu]12([N]3=C(c4c(O1)cccc4)SCC3C(=O)O2)([OH2])[OH2].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: 13.8761 ± 0.0017 Å
• b: 5.5433 ± 0.0007 Å
• c: 16.389 ± 0.002 Å
• α: 90°
• β: 97.797 ± 0.002°
• γ: 90°
• Cell volume: 1249 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No