Information card for entry 2012291

Structure parameters

• Common name: Tribenzo-18-crown-6
• Chemical name: 2,3,12,15,22,25-hexaoxatetracyclo-[24.4.0.0^6,11^.0^16,21^]triaconta- 6(11),7,9,16(21),17,19,26(1),27,29-nonaene acetonitrile disolvate
• Formula: C28 H30 N2 O6
• Calculated formula: C28 H30 N2 O6
• SMILES: O1c2c(OCCOc3c(OCCOc4c(OCC1)cccc4)cccc3)cccc2.N#CC.N#CC
• Title of publication: Tribenzo-18-crown-6 acetonitrile disolvate
• Authors of publication: Bryan, Jeffrey C.; Engle, Nancy L.; Sachleben, Richard A.; Hay, Benjamin P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: 1359 - 1360
• a: 9.109 ± 0.002 Å
• b: 10.883 ± 0.003 Å
• c: 13.964 ± 0.004 Å
• α: 110.16 ± 0.02°
• β: 96.6 ± 0.02°
• γ: 98.27 ± 0.02°
• Cell volume: 1265.6 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.06
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes