Information card for entry 1504965

Structure parameters

• Formula: C26 H26 N2 O2 S
• Calculated formula: C26 H26 N2 O2 S
• SMILES: c1(c(cc2C3(c4cc(c(cc4Oc2c1)NCC)C)c1c(C(=O)S3)cccc1)C)NCC
• Title of publication: Hg2+ selective fluorescent and colorimetric sensor: its crystal structure and application to bioimaging.
• Authors of publication: Chen, Xiaoqiang; Nam, Seong-Won; Jou, Min Jung; Kim, Youngmee; Kim, Sung-Jin; Park, Sungsu; Yoon, Juyoung
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 22
• Pages of publication: 5235 - 5238
• a: 10.068 ± 0.002 Å
• b: 16.117 ± 0.003 Å
• c: 13.49 ± 0.003 Å
• α: 90°
• β: 95.75 ± 0.03°
• γ: 90°
• Cell volume: 2178 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.203
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No