Information card for entry 7028034

Structure parameters

• Formula: C10 H12 N2 O3 S
• Calculated formula: C10 H12 N2 O3 S
• SMILES: [O-]C(=O)CSCc1[nH]c2c([nH+]1)cccc2.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: 14.716 ± 0.002 Å
• b: 8.9259 ± 0.0013 Å
• c: 16.86 ± 0.003 Å
• α: 90°
• β: 102.929 ± 0.004°
• γ: 90°
• Cell volume: 2158.5 ± 0.6 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No