Information card for entry 7217186

Structure parameters

• Common name: 06kma022
• Formula: C60 H82 N2 O4
• Calculated formula: C60 H82 N2 O4
• SMILES: O(c1c2Cc3c(OCC#N)c(Cc4c(OCCCCCC)c(cc(C(C)(C)C)c4)Cc4c(OCC#N)c(Cc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)cc(c3)C(C)(C)C)CCCCCC
• 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: 27.48 ± 0.02 Å
• b: 20.311 ± 0.015 Å
• c: 19.585 ± 0.014 Å
• α: 90°
• β: 92.34 ± 0.06°
• γ: 90°
• Cell volume: 10922 ± 14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1672
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 0.792
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No