Information card for entry 7212676

Structure parameters

• Formula: C80 H92 Ca Cl2 F12 O32 P8
• Calculated formula: C80 H80 Ca Cl2 F12 O32 P8
• SMILES: [Ca]([OH2])([OH2])([O]=P1(Oc2c3cc4c(c2C)OP(=O)(Oc2c(cc5Cc6cc7Cc8cc(C3)c(O1)c(c8OP(=O)(Oc7c(c6OP(=O)(Oc5c2C)C)C)C)C)C4)C)C)([OH2])([OH2])[O]=P1(Oc2c3cc4c(c2C)OP(=O)(Oc2c(cc5Cc6cc7Cc8cc(C3)c(O1)c(c8OP(=O)(Oc7c(c6OP(=O)(Oc5c2C)C)C)C)C)C4)C)C.[Cl-].C(C(F)(F)F)O.C(C(F)(F)F)O.[Cl-].C(C(F)(F)F)O.C(C(F)(F)F)O
• 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: 12.6644 ± 0.0017 Å
• b: 13.9674 ± 0.0019 Å
• c: 16.164 ± 0.002 Å
• α: 106.558 ± 0.002°
• β: 112.004 ± 0.002°
• γ: 97.153 ± 0.003°
• Cell volume: 2453.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1437
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1974
• Weighted residual factors for all reflections included in the refinement: 0.2291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No