Information card for entry 7212675

Structure parameters

• Formula: C78 H87 Ba Cl2 F9 O30 P8
• Calculated formula: C76 H76 Ba Cl2 F6 O29 P8
• SMILES: [Cl-].[Cl-].[Ba]12([OH2])([OH2])([OH2])([O]=P3(Oc4c5cc6c(OP(=[O]1)(Oc1c(cc7Cc8cc9Cc%10cc(C5)c(O3)c(c%10OP(=O)(Oc9c(c8OP(=O)(Oc7c1C)C)C)C)C)C6)C)c4C)C)[O]=P1(Oc3c4cc5c(OP(=[O]2)(Oc2c(cc6Cc7cc8Cc9cc(C4)c(O1)c(c9OP(=O)(Oc8c(c7OP(=O)(Oc6c2C)C)C)C)C)C5)C)c3C)C.OCC(F)(F)F.OCC(F)(F)F
• Title of publication: Tetraphosphonate cavitands: interplay between metal coordination and H-bonding in the formation of dimeric capsules
• Authors of publication: Melegari, Monica; Massera, Chiara; Ugozzoli, Franco; Dalcanale, Enrico
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 2057
• a: 12.595 ± 0.003 Å
• b: 17.501 ± 0.005 Å
• c: 23.862 ± 0.006 Å
• α: 89.857 ± 0.005°
• β: 77.873 ± 0.005°
• γ: 69.836 ± 0.005°
• Cell volume: 4813 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No