Information card for entry 7106619

Structure parameters

• Formula: C30 H36 N9 O19 P S3
• Calculated formula: C30 H36 N9 O19 P S3
• SMILES: C(NC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)P(=O)(CNC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)CNC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O.CS(C)=O.CS(C)=O.CS(C)=O
• Title of publication: Lithium cation enhances anion binding in a tripodal phosphine oxide-based ditopic receptor
• Authors of publication: Jesse V. Gavette; Juven Lara; Orion B. Berryman; Lev N. Zakharov; Michael M. Haley; Darren W. Johnson
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 7653
• a: 26.969 ± 0.004 Å
• b: 26.969 ± 0.004 Å
• c: 4.7896 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3016.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 0.838
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No