Information card for entry 2000410

Structure parameters

• Chemical name: Bis(5-chloro-2-hydroxy-1,3-xylyl)-18-crown-4
• Formula: C20 H22 Cl2 O6
• Calculated formula: C20 H22 Cl2 O6
• SMILES: Clc1cc2COCCOCc3cc(cc(COCCOCc(c1)c2O)c3O)Cl
• Title of publication: Bis(5-chloro-2-hydroxy-1,3-xylyl)-18-crown-4
• Authors of publication: Ferguson, G.; Ruhl, B. L.; McKervey, M. A.; Browne, C. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 12
• Pages of publication: 2262 - 2264
• a: 6.5779 ± 0.0015 Å
• b: 15.565 ± 0.0013 Å
• c: 19.217 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1967.5 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0373
• Goodness-of-fit parameter for significantly intense reflections: 1.09
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No