Information card for entry 7116652

Structure parameters

• Chemical name: cd214397
• Formula: C20 H23 N O6 S2
• Calculated formula: C20 H23 N O6 S2
• SMILES: S1[C@H]([C@H](SC1c1c(=O)oc2c(c1)ccc(N(CC)CC)c2)C(=O)OC)C(=O)OC
• Title of publication: Fluorescent theranostic agents for Hg2+ detection and detoxification treatment
• Authors of publication: Chao Song; Wen Yang; Nannan Zhou; Rui Qian; Yajun Zhang; Kaiyan Lou; Rui Wang; Wei Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 4443
• a: 9.1418 ± 0.0009 Å
• b: 9.388 ± 0.001 Å
• c: 12.6939 ± 0.0013 Å
• α: 90°
• β: 110.69 ± 0.002°
• γ: 90°
• Cell volume: 1019.17 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No