Information card for entry 1565702

Structure parameters

• Formula: C38 H52 Cl4 N2 O20
• Calculated formula: C38 H52 Cl4 N2 O20
• SMILES: C(c1cc(=O)oc2cc(OC)c(cc12)OC)[NH+]1CCOCCOCC[NH+](Cc2cc(=O)oc3cc(OC)c(OC)cc23)CCOCCOCC1.[O-]Cl(=O)(=O)=O.C(Cl)CCl.[O-]Cl(=O)(=O)=O
• Title of publication: Strategies for a fluorescent sensor with receptor and fluorophore designed for the recognition of heavy metal ions
• Authors of publication: Deems, Justin C.; Reibenspies, Joseph H.; Lee, Hee-Seung; Hancock, Robert D.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 499
• Pages of publication: 119181
• a: 8.0417 ± 0.0007 Å
• b: 12.4096 ± 0.0011 Å
• c: 12.4633 ± 0.0012 Å
• α: 119.299 ± 0.003°
• β: 90.022 ± 0.003°
• γ: 99.68 ± 0.003°
• Cell volume: 1064.26 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.2253
• Residual factor for significantly intense reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No