Information card for entry 7151408

Structure parameters

• Common name: 1,4,7,10-tetraoxacyclododecane N,N'-(thiocarbamoyl)hydrazine clathrate
• Chemical name: 1,4,7,10-tetraoxacyclododecane N,N'-(thiocarbamoyl)hydrazine clathrate
• Formula: C10 H22 N4 O4 S2
• Calculated formula: C10 H22 N4 O4 S2
• SMILES: S=C(N)NNC(=S)N.O1CCOCCOCCOCC1
• 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: 18.475 ± 0.004 Å
• b: 18.445 ± 0.004 Å
• c: 9.443 ± 0.002 Å
• α: 90°
• β: 90 ± 0.03°
• γ: 90°
• Cell volume: 3217.9 ± 1.2 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: 0.0448
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No