Information card for entry 7217187

Structure parameters

• Formula: C56 H74 N2 O4
• Calculated formula: C56 H74 N2 O4
• 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: 13.4692 ± 0.0015 Å
• b: 15.0701 ± 0.0016 Å
• c: 15.3241 ± 0.0016 Å
• α: 91.994 ± 0.002°
• β: 115.71 ± 0.002°
• γ: 109.003 ± 0.002°
• Cell volume: 2592.6 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1334
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No