Information card for entry 2221252

Structure parameters

• Common name: 2-Pyrene-1-yl-[1,3]dithiane
• Chemical name: 2-(Pyrene-1-yl)-1,3-dithiane
• Formula: C20 H16 S2
• Calculated formula: C20 H16 S2
• SMILES: S1C(SCCC1)c1c2c3c4c(ccc3cc1)cccc4cc2
• Title of publication: 2-(Pyrene-1-yl)-1,3-dithiane
• Authors of publication: Fun, Hoong-Kun; Jebas, Samuel Robinson; Maity, Annada C.; Das, Nirmal K.; Goswami, Shyamaprasad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o891
• a: 7.1424 ± 0.0001 Å
• b: 8.6016 ± 0.0001 Å
• c: 24.5049 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1505.48 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes