Information card for entry 7202673

Structure parameters

• Common name: 3S (aminopyridyl)ethynylcavitand, NO22PhCOOH
• Chemical name: 3S (aminopyridyl)ethynylcavitand, NO22PhCOOH
• Formula: C114 H106.1 N18.45 O32.55
• Calculated formula: C114 H106.1 N18.45 O32.55
• Title of publication: Synthesis and hydrogen-bond capabilities of an amino-pyridine functionalized cavitand
• Authors of publication: Christer Aakeröy; Nate Schultheiss; John Desper
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 211
• a: 14.636 ± 0.003 Å
• b: 17.062 ± 0.003 Å
• c: 25.079 ± 0.004 Å
• α: 76.787 ± 0.01°
• β: 85.972 ± 0.012°
• γ: 64.566 ± 0.009°
• Cell volume: 5503.2 ± 1.8 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.3967
• Residual factor for significantly intense reflections: 0.1084
• Weighted residual factors for significantly intense reflections: 0.2468
• Weighted residual factors for all reflections included in the refinement: 0.3484
• Goodness-of-fit parameter for all reflections included in the refinement: 0.762
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No