Information card for entry 4121812

Structure parameters

• Formula: C18 H30 Ca Cl2 N2 O15
• Calculated formula: C18 H30 Ca Cl2 N2 O15
• Title of publication: Cooperativity and complexity in the binding of anions and cations to a tetratopic ion-pair host.
• Authors of publication: Howe, Ethan N. W.; Bhadbhade, Mohan; Thordarson, Pall
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 20
• Pages of publication: 7505 - 7516
• a: 8.218 ± 0.0016 Å
• b: 9.691 ± 0.0019 Å
• c: 18.377 ± 0.004 Å
• α: 101.24 ± 0.03°
• β: 92.31 ± 0.03°
• γ: 110.51 ± 0.03°
• Cell volume: 1335.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0914
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1918
• Weighted residual factors for all reflections included in the refinement: 0.2033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No