Information card for entry 2240828

Structure parameters

• Common name: cis-<i>anti</i>-cis-dicyclohexane-18-crown-6 bis(acetonitrile) solvate
• Chemical name: <i>cis</i>-<i>anti</i>-<i>cis</i>-2,5,8,15,18,21-Hexaoxatricyclo[20.4.0.0^9,14^]hexacosane acetonitrile disolvate
• Formula: C24 H42 N2 O6
• Calculated formula: C24 H42 N2 O6
• SMILES: C1COCCO[C@@H]2CCCC[C@@H]2OCCOCCO[C@H]2CCCC[C@H]2O1.N#CC.N#CC
• Title of publication: Crystal structure of <i>cis</i>-<i>anti</i>-<i>cis</i>-dicyclohexane-18-crown-6 acetonitrile disolvate
• Authors of publication: Nazarenko, Alexander
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: o472 - o473
• a: 6.9428 ± 0.0004 Å
• b: 9.5286 ± 0.0005 Å
• c: 9.8927 ± 0.0006 Å
• α: 80.415 ± 0.002°
• β: 81.697 ± 0.002°
• γ: 80.927 ± 0.002°
• Cell volume: 632.53 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 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: 0.0536
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes