Information card for entry 7106228

Structure parameters

• Formula: C27 H18 N6 O8
• Calculated formula: C27 H18 N6 O8
• SMILES: c1c[nH+]ccc1C(=O)N/N=C/c1c2ccccc2cc2ccccc12.c1(cc(cc(c1[O-])N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: A colorimetric and fluorescent chemosensor for the detection of an explosive - 2,4,6-trinitrophenol (TNP)
• Authors of publication: Yu Peng; Ai-Jiang Zhang; Ming Dong; Ya-Wen Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 4505
• a: 7.394 ± 0.005 Å
• b: 23.675 ± 0.016 Å
• c: 14.376 ± 0.01 Å
• α: 90°
• β: 97.916 ± 0.008°
• γ: 90°
• Cell volume: 2493 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1228
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No