Information card for entry 1516037

Structure parameters

• Formula: C13 H8 N4 O6
• Calculated formula: C13 H8 N4 O6
• SMILES: O=N(=O)c1c(c(N(=O)=O)cc(N(=O)=O)c1)/C=C/c1ccncc1
• Title of publication: TNT stilbene derivatives as SERRS active species.
• Authors of publication: McHugh, Callum J.; Kennedy, Alan R.; Smith, W. Ewen; Graham, Duncan
• Journal of publication: The Analyst
• Year of publication: 2007
• Journal volume: 132
• Journal issue: 10
• Pages of publication: 986 - 988
• a: 7.1622 ± 0.0002 Å
• b: 9.0664 ± 0.0003 Å
• c: 20.6429 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1340.45 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No