Information card for entry 7033893

Structure parameters

• Common name: [Cu2(HTyrthio)2].H2O
• Formula: C28 H30 Cu N2 O7 S2
• Calculated formula: C28 H30 Cu N2 O7 S2
• SMILES: [Cu]12(OC(=O)[C@@H]([NH]1Cc1sccc1)Cc1ccc(O)cc1)OC(=O)[C@@H]([NH]2Cc1sccc1)Cc1ccc(O)cc1.O
• Title of publication: Controlling the self-assembly of homochiral coordination architectures of Cu(II) by substitution in amino acid based ligands: synthesis, crystal structures and physicochemical properties.
• Authors of publication: Kumar, Navnita; Khullar, Sadhika; Mandal, Sanjay K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 12
• Pages of publication: 5672 - 5687
• a: 10.2891 ± 0.001 Å
• b: 9.0692 ± 0.0009 Å
• c: 14.9871 ± 0.0017 Å
• α: 90°
• β: 91.668 ± 0.007°
• γ: 90°
• Cell volume: 1397.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No