Information card for entry 7105127

Structure parameters

• Formula: C36 H44 O16 P4
• Calculated formula: C36 H44 O16 P4
• SMILES: c12cc3c4c(c1OP(=O)(C)Oc1c(c5c(cc1C2)Cc1cc2c(c(c1OP(=O)(C)O5)C)OP(=O)(C)Oc1c(c(OP(=O)(C)O4)c(cc1C2)C3)C)C)C.O.O.O.O
• Title of publication: Formation of tetrameric water clusters driven by a cavitand template.
• Authors of publication: Massera, Chiara; Melegari, Monica; Ugozzoli, Franco; Dalcanale, Enrico
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 46
• Journal issue: 1
• Pages of publication: 88 - 90
• a: 14.396 ± 0.008 Å
• b: 14.396 ± 0.008 Å
• c: 9.799 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2030.8 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.1166
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No