Information card for entry 7119732

Structure parameters

• Formula: C18 H13 N3 O2
• Calculated formula: C18 H13 N3 O2
• SMILES: o1c(=O)cc(C)c2ccc(cc12)N/C(=N/c1ccccc1)C#N
• Title of publication: A new class of silica-supported chromo-fluorogenic chemosensors for anion recognition based on a selenourea scaffold.
• Authors of publication: Casula, Arianna; Llopis-Lorente, Antoni; Garau, Alessandra; Isaia, Francesco; Kubicki, Maciej; Lippolis, Vito; Sancenón, Félix; Martínez-Máñez, Ramón; Owczarzak, Agata; Santi, Claudio; Andrea Scorciapino, M.; Caltagirone, Claudia
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 26
• Pages of publication: 3729 - 3732
• a: 18.832 ± 0.003 Å
• b: 3.8846 ± 0.0006 Å
• c: 20.977 ± 0.003 Å
• α: 90°
• β: 115.297 ± 0.017°
• γ: 90°
• Cell volume: 1387.4 ± 0.4 ų
• Cell temperature: 130 ± 1 K
• Ambient diffraction temperature: 130 ± 1 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: 0.0935
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1816
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No