Information card for entry 7120610

Structure parameters

• Formula: C29 H23 N3 O7 S
• Calculated formula: C29 H23 N3 O7 S
• SMILES: Oc1cc2Oc3c(C4(OC(=O)c5ccccc45)c2cc1)ccc(O)c3/C=N/NC(=O)c1ccncc1.S(=O)(C)C
• Title of publication: Two Fluorescein-based Chemosensors for the Fast Detection of 2, 4, 6-Trinitrophenol (TNP) in Water
• Authors of publication: Peng, Yu; Wang, Ya-Wen; Fu, Zhen-Hai
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 7.7595 ± 0.0016 Å
• b: 13.126 ± 0.004 Å
• c: 14.358 ± 0.003 Å
• α: 106.59 ± 0.02°
• β: 94.664 ± 0.019°
• γ: 105.99 ± 0.02°
• Cell volume: 1326.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1973
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.2012
• Weighted residual factors for all reflections included in the refinement: 0.2879
• 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