Information card for entry 7151405

Structure parameters

• Common name: 1,4,7,10,13,16-hexaoxacyclooctadecane N,N'- (thiocarbamoyl)hydrazine clathrate
• Chemical name: 1,4,7,10,13,16-hexaoxacyclooctadecane N,N'-(thiocarbamoyl)hydrazine clathrate
• Formula: C14 H30 N4 O6 S2
• Calculated formula: C14 H30 N4 O6 S2
• SMILES: O1CCOCCOCCOCCOCCOCC1.S=C(N)NNC(=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: 14.196 ± 0.003 Å
• b: 7.187 ± 0.002 Å
• c: 19.552 ± 0.003 Å
• α: 90°
• β: 92.18 ± 0.02°
• γ: 90°
• Cell volume: 1993.4 ± 0.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No