Information card for entry 1512284

Structure parameters

• Formula: C35 H35 N5 O2 S
• Calculated formula: C35 H33.5 N5 O2 S
• SMILES: CCN(CC)c1ccc2c(c1)Oc1c(ccc(c1)N(CC)CC)C12c2ccccc2C(=O)N(c2nc3ccccc3s2)N1
• Title of publication: Six-Membered Spirocycle Triggered Probe for Visualizing Hg(2+) in Living Cells and Bacteria-EPS-Mineral Aggregates.
• Authors of publication: Yang, Zheng; Hao, Likai; Yin, Bing; She, Mengyao; Obst, Martin; Kappler, Andreas; Li, Jianli
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 4334 - 4337
• a: 12.7926 ± 0.0003 Å
• b: 18.5331 ± 0.0006 Å
• c: 29.8781 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7083.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1985
• Weighted residual factors for all reflections included in the refinement: 0.2134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No