Information card for entry 7021550

Structure parameters

• Formula: C16 H11 N O3
• Calculated formula: C16 H11 N O3
• SMILES: N(=C\c1c(O)cccc1)/c1cc2c(oc(=O)cc2)cc1
• Title of publication: A coumarin-based "turn-on" fluorescent sensor for the determination of Al(3+): single crystal X-ray structure and cell staining properties.
• Authors of publication: Guha, Subarna; Lohar, Sisir; Sahana, Animesh; Banerjee, Arnab; Safin, Damir A.; Babashkina, Maria G.; Mitoraj, Mariusz P.; Bolte, Michael; Garcia, Yann; Mukhopadhyay, Subhra Kanti; Das, Debasis
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 28
• Pages of publication: 10198 - 10207
• a: 5.7162 ± 0.001 Å
• b: 15.008 ± 0.003 Å
• c: 15.078 ± 0.002 Å
• α: 74.238 ± 0.012°
• β: 83.545 ± 0.013°
• γ: 80.741 ± 0.014°
• Cell volume: 1225.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.147
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1841
• Weighted residual factors for all reflections included in the refinement: 0.2091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No