Information card for entry 2207033

Structure parameters

• Common name: 18-crown-6 ammoniate
• Chemical name: 1,4,7,10,13,16-Hexaoxacyclooctadecane‒ammonia (1/2)
• Formula: C12 H30 N2 O6
• Calculated formula: C12 H30 N2 O6
• SMILES: O1CCOCCOCCOCCOCCOCC1.N.N
• Title of publication: 1,4,7,10,13,16-Hexaoxacyclooctadecane‒ammonia (1/2)
• Authors of publication: Nuss, Hanne; Jansen, Martin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3142 - o3144
• a: 7.4789 ± 0.0014 Å
• b: 7.6632 ± 0.0014 Å
• c: 14.374 ± 0.003 Å
• α: 90°
• β: 91.754 ± 0.004°
• γ: 90°
• Cell volume: 823.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes