Information card for entry 4322114

Structure parameters

• Chemical name: copper(II)(2-amino-1,3-thiazoline-4-carboxylate) monohydrate'
• Formula: C8 H12 Cu N4 O5 S2
• Calculated formula: C8 H12 Cu N4 O5 S2
• SMILES: [Cu]12([OH2])(OC(=O)[C@@H]3CSC(=[N]13)N)OC(=O)[C@@H]1CSC(=[N]21)N
• Title of publication: Copper(II) Complexes of Histamine and Cysteine Produced by Thiosulfate-Assisted Synthesis Using Copper(I) Cyanide. The in Situ Formation of the Thiocyanate Anion and the 2-Amino-2-thiazoline-4-carboxylic Acid Ligand
• Authors of publication: Fred B. Stocker; Paul Fadden; Spencer Dreher; Doyle Britton
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 3251 - 3253
• a: 7.9578 ± 0.0002 Å
• b: 8.1505 ± 0.0002 Å
• c: 19.5206 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1266.11 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.021
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for all reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0485
• Goodness-of-fit parameter for all reflections: 1.09
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No