Information card for entry 2010982

Structure parameters

• Chemical name: 2-(1,3-dithian-2-yl)benzaldehyde
• Formula: C11 H12 O S2
• Calculated formula: C11 H12 O S2
• SMILES: S1C(SCCC1)c1ccccc1C=O
• Title of publication: 2-(1,3-Dithian-2-yl)benzaldehyde and <i>N</i>-{2-[2-(1,3-dioxan-2-yl)phenoxy]ethyl}phthalimide
• Authors of publication: Jene, Paul G.; Ibers, James A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 705 - 707
• a: 6.6363 ± 0.0013 Å
• b: 8.1836 ± 0.0016 Å
• c: 10.468 ± 0.002 Å
• α: 70.68 ± 0.03°
• β: 88.01 ± 0.03°
• γ: 80.77 ± 0.03°
• Cell volume: 529.4 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 2.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes