Information card for entry 7217182

Structure parameters

• Formula: C69 H91 N4 O8 S2
• Calculated formula: C69 H91 N4 O8 S2
• 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: 19.5803 ± 0.0005 Å
• b: 20.1679 ± 0.0005 Å
• c: 18.2981 ± 0.0005 Å
• α: 90°
• β: 111.82 ± 0.03°
• γ: 90°
• Cell volume: 6708.1 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1991
• Residual factor for significantly intense reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.2441
• Weighted residual factors for all reflections included in the refinement: 0.2932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• 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