Information card for entry 7151406

Structure parameters

• Common name: cis-anti-cis isomer (B) (2,3,11,12-dicyclohexano- 1,4,7,10,13,16-hexaoxacyclooctadecane N,N'-(thiocarbamoyl)hydrazine clathrate
• Chemical name: cis-anti-cis isomer (B) (2,3,11,12-dicyclohexano- 1,4,7,10,13,16-hexaoxacyclooctadecane N,N'-(thiocarbamoyl)hydrazine clathrate
• Formula: C22 H42 N4 O6 S2
• Calculated formula: C22 H42 N4 O6 S2
• SMILES: S=C(NNC(=S)N)N.O1CCOCCO[C@H]2[C@@H](OCCOCCO[C@@H]3[C@H]1CCCC3)CCCC2
• 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: 12.489 ± 0.002 Å
• b: 7.509 ± 0.002 Å
• c: 14.639 ± 0.003 Å
• α: 90°
• β: 93.61 ± 0.03°
• γ: 90°
• Cell volume: 1370.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No