Information card for entry 7151404

Structure parameters

• Common name: cis-anti-cis (B) isomer (2,3,11,12-dicyclohexano- 1,4,7,10,13,16-hexaoxacyclooctadecane bis(ethanedithioamide) clathrate
• Chemical name: cis-anti-cis (B) isomer (2,3,11,12-dicyclohexano-1,4,7,10,13,16- hexaoxacyclooctadecane bis(ethanedithioamide) clathrate
• Formula: C24 H44 N4 O6 S4
• Calculated formula: C24 H44 N4 O6 S4
• SMILES: C1O[C@H]2[C@@H](OCCOCCO[C@@H]3[C@H](OCCOC1)CCCC3)CCCC2.C(=S)(C(=S)N)N.C(=S)(N)C(=S)N
• Title of publication: From 1D strands to extended molecular assemblies in the binary compounds of dithiooxamide and dithiobiurea with crown ethers
• Authors of publication: Simonov, Yurii A.; Fonari, Marina S.; Zaworotko, Michael J.; Abourahma, Heba; Lipkowski, Janusz; Ganin, Edward V.; Yavolovskii, Arkadii A.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 16
• Pages of publication: 2922
• a: 12.654 ± 0.003 Å
• b: 7.57 ± 0.0015 Å
• c: 17.129 ± 0.003 Å
• α: 90°
• β: 106.14 ± 0.03°
• γ: 90°
• Cell volume: 1576.1 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No