Information card for entry 7101530

Structure parameters

• Formula: C39 H54 N9 O23 P5
• Calculated formula: C39 H54 N9 O23 P5
• SMILES: O=C(Nc1[nH+]cccc1C)Nc1ccccc1.O=C(Nc1[nH+]cccc1C)Nc1ccccc1.O=C(Nc1ccccc1)Nc1[nH+]cccc1C.P(=O)(O)([O-])O.P(=O)([O-])(O)O.P(=O)(O)(O)O.P(=O)(O)(O)O.P(=O)([O-])(O)O
• Title of publication: Pyridyl thioureas as switchable anion receptors
• Authors of publication: Suad Rashdan; Mark E. Light; Jeremy D. Kilburn
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 44
• a: 13.313 ± 0.005 Å
• b: 13.411 ± 0.005 Å
• c: 14.405 ± 0.005 Å
• α: 80.288 ± 0.005°
• β: 76.135 ± 0.005°
• γ: 84.352 ± 0.005°
• Cell volume: 2456.6 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.3281
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.2023
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No