Information card for entry 2013006

Structure parameters

• Common name: cis-transoid-cis dicyclohexano-18-crown-6
• Chemical name: cis-transoid-cis 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^9,14^]hexacosane
• Formula: C20 H36 O6
• Calculated formula: C20 H36 O6
• SMILES: O1CCO[C@@H]2CCCC[C@@H]2OCCOCCO[C@@H]2[C@H](OCC1)CCCC2
• Title of publication: A new polymorph of <i>cis</i>‒<i>transoid</i>‒<i>cis</i>-dicyclohexano-18-crown-6
• Authors of publication: Kravtsov, Victor Ch.; Fonari, Marina S.; Zaworotko, Michael J.; Lipkowski, Janusz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o683 - o684
• a: 9.7563 ± 0.0003 Å
• b: 28.5733 ± 0.001 Å
• c: 7.2263 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2014.47 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.133
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes