Information card for entry 7105129

Structure parameters

• Formula: C40 H54 Cl4 O18 P4
• Calculated formula: C39 H52 Cl2 O18 P4
• SMILES: P1(=O)(Oc2c3cc4c(c2C)OP(=O)(Oc2c(cc5Cc6cc7Cc8cc(C3)c(O1)c(c8OP(=O)(Oc7c(c6OP(=O)(Oc5c2C)C)C)C)C)C4)C)C.C(CO)O.O.O.O.O.C(Cl)Cl
• 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: 10.3676 ± 0.0004 Å
• b: 13.1307 ± 0.0005 Å
• c: 19.1132 ± 0.0008 Å
• α: 69.98 ± 0.001°
• β: 88.713 ± 0.001°
• γ: 82.935 ± 0.001°
• Cell volume: 2425.63 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0802
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No