Information card for entry 7150193

Structure parameters

• Common name: cis-anti-cis (B) isomer (2,3,11,12-Dicyclohexano- 1,4,7,10,13,16-hexaoxacyclooctadecane) bis(pyrimidine-2,4(1H,3H)- dithione) clathrate
• Chemical name: cis-anti-cis (B) isomer (2,3,11,12-Dicyclohexano-1,4,7,10,13,16-hexaoxacyclooctadecane) bis(pyrimidine-2,4(1H,3H)-dithione) clathrate
• Formula: C28 H44 N4 O6 S4
• Calculated formula: C28 H44 N4 O6 S4
• SMILES: C1CO[C@H]2[C@@H](OCCOCCO[C@@H]3[C@H](OCCO1)CCCC3)CCCC2.S=C1NC(=S)C=CN1.S=C1NC(=S)C=CN1
• Title of publication: 2,4-dithiouracil: the reproducible H-bonded structural motifs in the complexes with 18-membered crown ethers.
• Authors of publication: Wang, Wen-Jwu; Ganin, Eduard V.; Fonari, Marina S.; Simonov, Yurii A.; Bocelli, Gabriele
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 16
• Pages of publication: 3054 - 3058
• a: 11.624 ± 0.002 Å
• b: 12.698 ± 0.003 Å
• c: 12.093 ± 0.002 Å
• α: 90°
• β: 109.69 ± 0.03°
• γ: 90°
• Cell volume: 1680.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1279
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No