Information card for entry 7225389

Structure parameters

• Formula: C31 H24 N2 O4 S
• Calculated formula: C31 H24 N2 O4 S
• SMILES: s1c(nc2c1cccc2)c1cc2C3(OC(=O)c4ccccc34)c3c(Oc2cc1O)cc(N(CC)CC)cc3
• Title of publication: Single Exited State Intramolecular Proton Transfer (ESIPT) containing Rhodol based chemodosimeter for both Hg2+ and OCl-: ratiometric detection with live-cell imaging
• Authors of publication: Goswami, Shyamaprosad; Manna, Abhishek; Sarkar, Debasish; Quah, Ching Kheng; Fun, Hoong Kun
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 7.742 ± 0.004 Å
• b: 11.18 ± 0.005 Å
• c: 15.075 ± 0.007 Å
• α: 73.813 ± 0.011°
• β: 85.765 ± 0.012°
• γ: 80.157 ± 0.01°
• Cell volume: 1234.2 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1067
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No