Information card for entry 2011316

Structure parameters

• Common name: benzo,cis-cyclohexano-14-crown-4 lithium thiocyanate
• Formula: C19 H26 Li N O4 S
• Calculated formula: C19 H26 Li N O4 S
• SMILES: S=C=N[Li]123[O]4c5c([O]1CCC[O]2C1C([O]3CCC4)CCCC1)cccc5
• 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: 9.3885 ± 0.0008 Å
• b: 23.96 ± 0.003 Å
• c: 17.744 ± 0.002 Å
• α: 90°
• β: 102.507 ± 0.008°
• γ: 90°
• Cell volume: 3896.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes