Information card for entry 7051557

Structure parameters

• Formula: C18 H24 N6 O6 S2
• Calculated formula: C18 H24 N6 O6 S2
• SMILES: C(\c1cc(c(cc1)N)N(=O)=O)=N/N=C/c1cc(c(cc1)N)N(=O)=O.S(C)(C)=O.CS(C)=O
• Title of publication: Colorimetric detection of chemical warfare simulants
• Authors of publication: Wallace, Karl J.; Morey, Jeroni; Lynch, Vincent M.; Anslyn, Eric V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 11
• Pages of publication: 1469
• a: 6.814 ± 0.001 Å
• b: 8.759 ± 0.001 Å
• c: 11.015 ± 0.001 Å
• α: 67.536 ± 0.002°
• β: 76.657 ± 0.002°
• γ: 79.036 ± 0.002°
• Cell volume: 587.32 ± 0.12 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No