Information card for entry 4028398

Structure parameters

• Formula: C12 H4 N6 O6 S
• Calculated formula: C12 H4 N6 O6 S
• SMILES: S(c1c2nonc2c(N(=O)=O)cc1)c1c2nonc2c(N(=O)=O)cc1
• Title of publication: Development of Selective Colorimetric Probes for Hydrogen Sulfide Based on Nucleophilic Aromatic Substitution
• Authors of publication: Leticia A. Montoya; Taylor F. Pearce; Ryan J. Hansen; Lev N. Zakharov; Michael D. Pluth
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 6550 - 6557
• a: 13.1415 ± 0.0013 Å
• b: 11.408 ± 0.0011 Å
• c: 9.324 ± 0.0009 Å
• α: 90°
• β: 107.601 ± 0.002°
• γ: 90°
• Cell volume: 1332.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.036
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No