Information card for entry 4513548

Structure parameters

• Formula: C29 H44 N10 O19 P2 S
• Calculated formula: C29 H44 N10 O19 P2 S
• SMILES: P(=O)([O-])(O)O.P(=O)(O)(O)O.[NH+](CCNC(=O)Nc1ccc(N(=O)=O)cc1)(CCNC(=O)Nc1ccc(N(=O)=O)cc1)CCNC(=O)Nc1ccc(N(=O)=O)cc1.S(C)(=O)C.O
• Title of publication: Self-Assembly of a Tris(Urea) Receptor as Tetrahedral Cage for the Encapsulation of a Discrete Tetrameric Mixed Phosphate Cluster (H2PO4‒•HPO42‒)2
• Authors of publication: Chutia, Romen; Dey, Sandeep Kumar; Das, Gopal
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 4993
• a: 12.9811 ± 0.0014 Å
• b: 22.848 ± 0.003 Å
• c: 14.6435 ± 0.0015 Å
• α: 90°
• β: 103.82 ± 0.006°
• γ: 90°
• Cell volume: 4217.4 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1148
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1766
• Weighted residual factors for all reflections included in the refinement: 0.2006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No