Information card for entry 2236499

Structure parameters

• Common name: Acetylene‒ammonia‒18-crown-6 (1/2/1)
• Chemical name: Ethyne‒ammonia‒1,4,7,10,13,16-hexaoxacyclooctadecane (1/2/1)
• Formula: C14 H32 N2 O6
• Calculated formula: C14 H32 N2 O6
• SMILES: O1CCOCCOCCOCCOCCOCC1.C#C.N.N
• Title of publication: Acetylene‒ammonia‒18-crown-6 (1/2/1)
• Authors of publication: Grassl, Tobias; Hamberger, Markus; Korber, Nikolaus
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2933
• a: 11.8915 ± 0.0001 Å
• b: 11.8915 ± 0.0001 Å
• c: 11.5736 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1417.33 ± 0.03 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes