Information card for entry 4512668

Structure parameters

• Formula: C82 H92 Gd2 N6 O26 S2
• Calculated formula: C82 H92 Gd2 N6 O26 S2
• SMILES: c1(ccc(C)cc1)S(=O)(=O)NC12COc3cc(ccc3C3=[O][Gd]45678([O]=CN(C)C)([O]=CN(C)C)OC9=[O][Gd]%10%11(O3)([O]=C([O]6%11)c3c(OCC(COc6cc(ccc96)C)(NS(=O)(=O)c6ccc(C)cc6)COc6cc(ccc6C(=[O]8)O7)C)cc(cc3)C)([O]5C(=[O]4)c3c(OC1)cc(cc3)C)([O]=C(c1c(OC2)cc(cc1)C)O%10)([O]=CN(C)C)[O]=CN(C)C)C
• 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: 13.008 ± 0.002 Å
• b: 13.602 ± 0.003 Å
• c: 15.96 ± 0.003 Å
• α: 81.863 ± 0.002°
• β: 85.156 ± 0.002°
• γ: 79.801 ± 0.002°
• Cell volume: 2746.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No