Information card for entry 1501650

Structure parameters

• Chemical name: 3,5-dinitrobenzonitrile and pyrene
• Formula: C23 H13 N3 O4
• Calculated formula: C23 H13 N3 O4
• SMILES: O=N(=O)c1cc(N(=O)=O)cc(c1)C#N.c12c3c4c(ccc3ccc1)cccc4cc2
• Title of publication: Pyrene-modified quartz crystal microbalance for the detection of polynitroaromatic compounds.
• Authors of publication: Vaiyapuri, Rajendran; Greenland, Barnaby W.; Elliott, Joanne M.; Hayes, Wayne; Bennett, Roger A.; Cardin, Christine J.; Colquhoun, Howard M.; Etman, Haitham; Murray, Claire A.
• Journal of publication: Analytical chemistry
• Year of publication: 2011
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 6208 - 6214
• a: 10.8636 ± 0.0002 Å
• b: 14.0746 ± 0.0002 Å
• c: 12.4274 ± 0.0003 Å
• α: 90°
• β: 109.674 ± 0.002°
• γ: 90°
• Cell volume: 1789.23 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for all reflections: 0.1217
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0322
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No