Information card for entry 7008571

Structure parameters

• Formula: C28 H40 N2 O12 S2
• Calculated formula: C28 H40 N2 O12 S2
• SMILES: C1(=O)C(=C2C(O)=CC(C=C2O)=[N+](CCO)CCO)C([O-])=C1c1c(cc(cc1O)N(CCO)CCO)O.S(=O)(C)C.CS(C)=O
• Title of publication: An artificial siderophore for the detection of iron(III).
• Authors of publication: Wallace, Karl J.; Gray, Mark; Zhong, Zhenlin; Lynch, Vincent M.; Anslyn, Eric V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 14
• Pages of publication: 2436 - 2441
• a: 5.2157 ± 0.0001 Å
• b: 10.1361 ± 0.0003 Å
• c: 14.6002 ± 0.0004 Å
• α: 82.104 ± 0.001°
• β: 82.465 ± 0.001°
• γ: 82.137 ± 0.002°
• Cell volume: 752.38 ± 0.03 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0792
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No