Information card for entry 1505504

Structure parameters

• Formula: C49.9 H54.25 Cl1.65 N3 O6.45
• Calculated formula: C49.896 H54.24 Cl1.656 N3 O6.448
• SMILES: CC(=O)C.C(Cl)(Cl)Cl.OCC#Cc1cc(ccc1N/C=C1\C(=O)C(=C/Nc2ccc(cc2C#CCO)C(C)(C)C)/C(=O)C(=C/Nc2ccc(cc2C#CCO)C(C)(C)C)/C1=O)C(C)(C)C
• Title of publication: Reactivity-based fluoride detection: evolving design principles for spring-loaded turn-on fluorescent probes.
• Authors of publication: Jiang, Xuan; Vieweger, Mario C.; Bollinger, John C.; Dragnea, Bogdan; Lee, Dongwhan
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 18
• Pages of publication: 3579 - 3582
• a: 15.833 ± 0.005 Å
• b: 23.216 ± 0.007 Å
• c: 12.201 ± 0.004 Å
• α: 90°
• β: 94.278 ± 0.007°
• γ: 90°
• Cell volume: 4472 ± 2 ų
• Cell temperature: 126 ± 2 K
• Ambient diffraction temperature: 126 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1062
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No