Information card for entry 2217046

Structure parameters

• Chemical name: Ethyl 3-(6-phenyl-4λ^4^-1,2-dithiolo[1,5-b][1,2,4]dithiazol-2-yl)propanoate
• Formula: C15 H15 N O2 S3
• Calculated formula: C15 H15 N O2 S3
• SMILES: S1S2SC(=CC=2N=C1CCC(=O)OCC)c1ccccc1
• Title of publication: Ethyl 3-(6-phenyl-4λ^4^-1,2-dithiolo[1,5-<i>b</i>][1,2,4]dithiazol-2-yl)propanoate
• Authors of publication: Marković, Rade; Rašović, Aleksandar; Steel, Peter J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o179 - o179
• a: 4.583 ± 0.0008 Å
• b: 15.55 ± 0.003 Å
• c: 21.858 ± 0.004 Å
• α: 90°
• β: 91.579 ± 0.002°
• γ: 90°
• Cell volume: 1557.1 ± 0.5 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes