Information card for entry 1514915

Structure parameters

• Formula: C25 H25 N3 O5
• Calculated formula: C25 H25 N3 O5
• SMILES: O=C(Cn1nnc(c1)COc1ccc(cc1)C(C)(C)C)c1c(=O)oc2c(c1)ccc(OC)c2
• Title of publication: Design and synthesis of triazolyl coumarins as Hg2+ selective fluorescent chemosensors.
• Authors of publication: Ho, I-Ting; Lai, Ting-Ling; Wu, Ren-Tsung; Tsai, Ming-Tsung; Wu, Chun-Ming; Lee, Gene-Hsiang; Chung, Wen-Sheng
• Journal of publication: The Analyst
• Year of publication: 2012
• Journal volume: 137
• Journal issue: 24
• Pages of publication: 5770 - 5776
• a: 5.7298 ± 0.0004 Å
• b: 11.442 ± 0.0008 Å
• c: 17.7012 ± 0.0013 Å
• α: 96.531 ± 0.002°
• β: 96.165 ± 0.002°
• γ: 93.056 ± 0.002°
• Cell volume: 1143.77 ± 0.14 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.1129
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.1918
• Weighted residual factors for all reflections included in the refinement: 0.2179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No