Information card for entry 7028035

Structure parameters

• Formula: C20 H22 Cu N4 O6 S2
• Calculated formula: C20 H22 Cu N4 O6 S2
• SMILES: [Cu]1234([n]5c6c(cccc6)[nH]c5C[S]1CC(=O)O2)[n]1c2ccccc2[nH]c1C[S]3CC(=O)O4.O.O
• Title of publication: Differential binding of a facultative tridentate ligand 4-(benzimidazol-2-yl)-3-thiabutanoic acid to CuII and NiII
• Authors of publication: Matthews, Craig J.; Heath, Sarah L.; Elsegood, Mark R. J.; Clegg, William; Leese, Troy A.; Lockhart, Joyce C.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 12
• Pages of publication: 1973
• a: 13.6273 ± 0.0009 Å
• b: 9.056 ± 0.0006 Å
• c: 18.5755 ± 0.0012 Å
• α: 90°
• β: 105.149 ± 0.002°
• γ: 90°
• Cell volume: 2212.7 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No