Information card for entry 7201884

Structure parameters

• Formula: C39 H76 Cl4 N8 O22
• Calculated formula: C39 H72 Cl4 N8 O22
• Title of publication: Unusual pH value dependent encapsulation and release of water‒methanol binary guests by a cryptand host
• Authors of publication: Yang, Li-Zi; Jiang, Long; Feng, Xiao-Long; Lu, Tong-Bu
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 649
• a: 14.2094 ± 0.0004 Å
• b: 19.3521 ± 0.0005 Å
• c: 20.5649 ± 0.0009 Å
• α: 90°
• β: 109.282 ± 0.004°
• γ: 90°
• Cell volume: 5337.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1405
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.2101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No