Information card for entry 4507763

Structure parameters

• Formula: C77 H154 N11 O19 P3
• Calculated formula: C77 H154 N11 O19 P3
• SMILES: P(=O)([O-])(O)O.O=C(NCC)Nc1ccccc1NC(=O)Nc1ccc(NC(=O)Nc2ccccc2NC(=O)NCC)cc1.P(=O)([O-])(O)O.P(=O)([O-])(O)O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O.O.O=C(C)C
• Title of publication: Dihydrogen Phosphate Clusters: Trapping H2PO4‒Tetramers and Hexamers in Urea-Functionalized Molecular Crystals
• Authors of publication: Rajbanshi, Arbin; Wan, Shun; Custelcean, Radu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 2233
• a: 14.0158 ± 0.0012 Å
• b: 17.1001 ± 0.0015 Å
• c: 22.014 ± 0.002 Å
• α: 79.749 ± 0.002°
• β: 89.457 ± 0.002°
• γ: 66.057 ± 0.002°
• Cell volume: 4733.6 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.068
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No