Information card for entry 7224810

Structure parameters

• Formula: C35.54 H40.21 O10.3
• Calculated formula: C35.519 H40.1572 O10.2964
• Title of publication: Solid-state isolation of a unique, small-molecule, supra-heterodimer of large hexameric assemblies of C-methylcalix[4]resorcinarene
• Authors of publication: Oliver, Clive L.; Báthori, Nikoletta B.; Jackson, Graham E.; Kuter, David; Cruickshank, Dyanne L.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 3015
• a: 29.9017 ± 0.0019 Å
• b: 29.9017 ± 0.0019 Å
• c: 96.281 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 74553 ± 8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No