Information card for entry 7202674

Structure parameters

• Common name: NS6S (6-amino-3-pyridyl)ethynyl cavitand, glutaric acid
• Chemical name: NS6S (6-amino-3-pyridyl)ethynyl cavitand, glutaric acid
• Formula: C101.6 H111 N9 O16
• Calculated formula: C102.1 H111.598 N9 O16
• 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: 12.7783 ± 0.0009 Å
• b: 24.5634 ± 0.0018 Å
• c: 29.317 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9202 ± 1.1 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1589
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.2654
• Weighted residual factors for all reflections included in the refinement: 0.3114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No