Information card for entry 7106319

Structure parameters

• Formula: C12 H12 N2 O3 S
• Calculated formula: C12 H12 N2 O3 S
• SMILES: S=C(Nc1c(=O)oc2c(c1)ccc(O)c2)NCC
• Title of publication: A coumarin-based fluorescent probe for Hg2+ and Ag+ with an N'-acetylthioureido group as a fluorescence switch
• Authors of publication: Koji Tsukamoto; Yuka Shinohara; Shogo Iwasaki; Hatsuo Maeda
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 5073
• a: 7.9012 ± 0.0001 Å
• b: 16.4201 ± 0.0003 Å
• c: 9.3473 ± 0.0002 Å
• α: 90°
• β: 92.804 ± 0.001°
• γ: 90°
• Cell volume: 1211.25 ± 0.04 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No