Information card for entry 7212677

Structure parameters

• Formula: C82 H109 Cl4 F15 O40 P8 Zn2
• Calculated formula: C76 H76 Cl4 F6 O37 P8 Zn2
• 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: 12.7839 ± 0.0007 Å
• b: 18.1535 ± 0.001 Å
• c: 26.2766 ± 0.0014 Å
• α: 78.81 ± 0.001°
• β: 83.73 ± 0.001°
• γ: 70.891 ± 0.001°
• Cell volume: 5645.6 ± 0.5 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: 0.0762
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1537
• 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