Information card for entry 4032835

Structure parameters

• Formula: C12 H10 N2 O2 S2
• Calculated formula: C12 H10 N2 O2 S2
• SMILES: c1(nc2c(cccc2C)s1)N1C(=O)C(CC1=O)S
• Title of publication: Highly Sensitive Bifunctional Probe for Colorimetric Cyanide and Fluorometric H2S Detection and Bioimaging: Spontaneous Resolution, Aggregation, and Multicolor Fluorescence of Bisulfide Adduct.
• Authors of publication: Patra, Sumit Kumar; Sheet, Sanjoy Kumar; Sen, Bhaskar; Aguan, Kripamoy; Roy, Debesh Ranjan; Khatua, Snehadrinarayan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10234 - 10246
• a: 10.81 ± 0.0008 Å
• b: 14.1314 ± 0.0016 Å
• c: 8.1358 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1242.83 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No