Information card for entry 4031846

Structure parameters

• Formula: C8 H12 Cl N3 S3
• Calculated formula: C8 H12 Cl N3 S3
• SMILES: C1(=S)C(=NSS1)N1CCN(CC1)CCCl
• Title of publication: The Reaction of DABCO with 4-Chloro-5H-1,2,3-dithiazoles: Synthesis and Chemistry of 4-[N-(2-Chloroethyl)piperazin-1-yl]-5H-1,2,3-dithiazoles.
• Authors of publication: Koyioni, Maria; Manoli, Maria; Koutentis, Panayiotis A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 2
• Pages of publication: 615 - 631
• a: 11.0496 ± 0.0004 Å
• b: 7.8673 ± 0.0002 Å
• c: 13.8104 ± 0.0005 Å
• α: 90°
• β: 103.673 ± 0.004°
• γ: 90°
• Cell volume: 1166.52 ± 0.07 ų
• Cell temperature: 100.05 ± 0.1 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0351
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No