Information card for entry 7205081

Structure parameters

• Common name: 2,3,5,6,8,9,11,12-octahydro-thieno(3,4-b)-1,4,7,10,13- pentaoxacyclopentadecyne
• Chemical name: 2,3,5,6,8,9,11,12-octahydro-thieno[3,4-b]- 1,4,7,10,13-pentaoxacyclopentadecyne
• Formula: C12 H18 O5 S
• Calculated formula: C12 H18 O5 S
• SMILES: s1cc2OCCOCCOCCOCCOc2c1
• 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: 16.674 ± 0.003 Å
• b: 8.545 ± 0.002 Å
• c: 19.279 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2746.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1118
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No