Information card for entry 7205084

Structure parameters

• Common name: 2,3,5,6,8,9,11,12-octahydronaphtho(2,3-b)(1,4,7,10,13) pentaoxacyclopentadecine ethanebis(thioamide) clathrate
• Chemical name: 2,3,5,6,8,9,11,12-octahydronaphtho[2,3-b][1,4,7,10,13] pentaoxacyclopentadecine ethanebis(thioamide) clathrate
• Formula: C20 H26 N2 O5 S2
• Calculated formula: C20 H26 N2 O5 S2
• SMILES: c12cc3ccccc3cc2OCCOCCOCCOCCO1.NC(=S)C(=S)N
• Title of publication: From chains to ladders in co-crystals with 2,3-thiophene-15-crown-5, 2,3-naphtho-15-crown-5, and bis-(18-crown-6)-stilbene constructed by weak hydrogen bonding
• Authors of publication: Ganin, Eduard V.; Basok, Stepan S.; Yavolovskii, Arkadii A.; Botoshansky, Mark M.; Fonari, Marina S.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 674
• a: 7.965 ± 0.002 Å
• b: 10.521 ± 0.002 Å
• c: 13.08 ± 0.003 Å
• α: 90°
• β: 93.68 ± 0.02°
• γ: 90°
• Cell volume: 1093.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No