Information card for entry 7217181

Structure parameters

• Formula: C75.5 H87.5 Cl4.5 N6 O6
• Calculated formula: C75.5 H87.5 Cl4.5 N6 O6
• Title of publication: Hydrogen bonding effects in anion binding calixarenes
• Authors of publication: Qureshi, Naseem; Yufit, Dimitri S.; Steed, Kirsty M.; Howard, Judith A. K.; Steed, Jonathan W.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 36
• Pages of publication: 8413
• a: 12.6122 ± 0.0005 Å
• b: 30.9836 ± 0.0012 Å
• c: 18.6901 ± 0.0007 Å
• α: 90°
• β: 92.349 ± 0.01°
• γ: 90°
• Cell volume: 7297.4 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1638
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.233
• Weighted residual factors for all reflections included in the refinement: 0.2683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No