Information card for entry 4504299

Structure parameters

• Formula: C22 H25 Cu N3 O3 S
• Calculated formula: C22 H25 Cu N3 O3 S
• SMILES: [Cu]12(OC(=O)C([NH]2Cc2ccccc2O1)CCSC)([n]1ccccc1)[n]1ccccc1
• 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: 8.988 ± 0.003 Å
• b: 10.602 ± 0.003 Å
• c: 13.55 ± 0.004 Å
• α: 69.213 ± 0.004°
• β: 84.875 ± 0.005°
• γ: 67.454 ± 0.004°
• Cell volume: 1113.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1137
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.466
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No