Information card for entry 4504301

Structure parameters

• Common name: Cusalmetim
• Formula: C15 H19 Cu N3 O3 S
• Calculated formula: C15 H19 Cu N3 O3 S
• SMILES: [Cu]12(Oc3c(cccc3)C[NH]1[C@H](C(=O)O2)CCSC)[n]1cc[nH]c1
• Title of publication: Rationalizing the Effects of Amino Acid Side Chain, Pyridine, and Imidazole on the Assembly and Reversible Disassembly of a Octanuclear Cu(II) Complex
• Authors of publication: Alam, Md. Akhtarul; Koner, Rik Rani; Das, Amrita; Nethaji, Munirathinum; Ray, Manabendra
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 1818
• a: 6.9706 ± 0.0007 Å
• b: 21.827 ± 0.002 Å
• c: 11.0363 ± 0.0012 Å
• α: 90°
• β: 100.638 ± 0.007°
• γ: 90°
• Cell volume: 1650.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.248
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No