Information card for entry 7107708

Structure parameters

• Formula: C11 H13 N3 O S2
• Calculated formula: C11 H13 N3 O S2
• Title of publication: A new 'turn-on' chemodosimeter for Hg2+: ICT fluorophore formation via Hg2±induced carbaldehyde recovery from 1,3_dithiane
• Authors of publication: Yuncong Chen; Chrengcheng Zhu; Zhenghao Yang; Jing Li; Yang Jiao; Weijiang He; Junjie Chen; Zijian Guo
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5094
• a: 17.6742 ± 0.0011 Å
• b: 7.0921 ± 0.0013 Å
• c: 19.3659 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2427.5 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No