Information card for entry 7203445

Structure parameters

• Common name: tetra-(3-pyridyl)ethynyl calixarene
• Chemical name: tetra-(3-pyridyl)ethynyl calixarene
• Formula: C82 H83 N5 O10
• Calculated formula: C82 H83 N5 O10
• Title of publication: A pyridyl-functionalized cavitand: Starting point for hydrogen-bond driven assembly of heterodimeric capsules
• Authors of publication: Christer B. Aakeröy; Nate Schultheiss; John Desper
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 502
• a: 25.359 ± 0.002 Å
• b: 22.2099 ± 0.0019 Å
• c: 12.1129 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6822.2 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No