Information card for entry 2206729

Structure parameters

• Chemical name: 1,5-Bis(2-thienyloxy)-3-oxapentane
• Formula: C12 H14 O3 S2
• Calculated formula: C12 H14 O3 S2
• SMILES: s1cc(OCCOCCOc2cscc2)cc1
• Title of publication: 1,5-Bis(3-thienyloxy)-3-oxapentane: a thiophene-based precursor for thiophene-based azacryptand Mannich bases
• Authors of publication: Gaël Labat; Joan Halfpenny
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2813 - o22814
• a: 5.2998 ± 0.0004 Å
• b: 19.4005 ± 0.0018 Å
• c: 12.7277 ± 0.0009 Å
• α: 90°
• β: 100.96 ± 0.008°
• γ: 90°
• Cell volume: 1284.78 ± 0.18 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No