Information card for entry 4512670

Structure parameters

• Formula: C39 H46 N O14 S3
• Calculated formula: C39 H49 N O14 S3
• SMILES: S(=O)(=O)(NC(COc1c(ccc(c1)C)C(=O)O)(COc1cc(ccc1C(=O)O)C)COc1c(ccc(c1)C)C(=O)O)c1ccc(cc1)C.S(=O)(C)C.S(=O)(C)C.O
• Title of publication: A Terbium(III)-Complex-Based On-Off Fluorescent Chemosensor for Phosphate Anions in Aqueous Solution and Its Application in Molecular Logic Gates.
• Authors of publication: Wang, Ya-Wen; Liu, Shun-Bang; Yang, Yan-Ling; Wang, Peng-Zhi; Zhang, Ai-Jiang; Peng, Yu
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2015
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 4415 - 4422
• a: 10.8235 ± 0.0009 Å
• b: 11.5062 ± 0.0009 Å
• c: 17.3496 ± 0.0014 Å
• α: 89.269 ± 0.007°
• β: 88.734 ± 0.007°
• γ: 79.065 ± 0.007°
• Cell volume: 2120.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1479
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.1723
• Weighted residual factors for all reflections included in the refinement: 0.2206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No