Information card for entry 7151402

Structure parameters

• Common name: 1,4,7,10,13-pentaoxacyclopentadecane ethanedithioamide clathrate
• Chemical name: 1,4,7,10,13-pentaoxacyclopentadecane ethanedithioamide clathrate
• Formula: C12 H24 N2 O5 S2
• Calculated formula: C12 H24 N2 O5 S2
• 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: 8.266 ± 0.0005 Å
• b: 8.644 ± 0.0006 Å
• c: 12.532 ± 0.001 Å
• α: 80.053 ± 0.003°
• β: 81.737 ± 0.003°
• γ: 75.392 ± 0.003°
• Cell volume: 848.73 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1092
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.2308
• Weighted residual factors for all reflections included in the refinement: 0.2389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No