Information card for entry 7226528

Structure parameters

• Formula: C28 H31.5 N0.5 O6
• Calculated formula: C28 H31.5 N0.5 O6
• SMILES: O(c1c(OC)cc2c(Cc3cc(OC)c(OC)cc3Cc3cc(OC)c(OC)cc3C2)c1)C.N#CC
• Title of publication: Single-crystal-to-single-crystal transformation of the desolvation of a cyclotriveratrylene‒acetonitrile inclusion complex via a gating mechanism with subsequent polymorphism
• Authors of publication: Payne, Richard M.; Oliver, Clive L.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 41
• Pages of publication: 7965
• a: 18.7531 ± 0.0008 Å
• b: 25.0061 ± 0.0011 Å
• c: 10.5276 ± 0.0005 Å
• α: 90°
• β: 91.259 ± 0.001°
• γ: 90°
• Cell volume: 4935.6 ± 0.4 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• 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: 0.0925
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No