Information card for entry 2011315

Structure parameters

• Common name: benzo,cis-cyclohexano-14-crown-4
• Formula: C18 H26 O4
• Calculated formula: C18 H26 O4
• SMILES: O1c2c(OCCCO[C@H]3[C@@H](OCCC1)CCCC3)cccc2
• Title of publication: Benzo-<i>cis</i>-cyclohexano-14-crown-4 and its lithium thiocyanate complex
• Authors of publication: Bryan, Jeffrey C.; Sachleben, Richard A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 1104 - 1106
• a: 9.9888 ± 0.0011 Å
• b: 15.5672 ± 0.0009 Å
• c: 10.905 ± 0.0009 Å
• α: 90°
• β: 107.841 ± 0.007°
• γ: 90°
• Cell volume: 1614.2 ± 0.2 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes