Information card for entry 2013383

Structure parameters

• Common name: 3,6-Dichloro-4-[2-(4-thiamorpholino)ethanesulfanyl]pyridazine
• Chemical name: 3,6-Dichloro-4-[2-(4-thiamorpholino)ethanesulfanyl]pyridazine
• Formula: C10 H13 Cl2 N3 S2
• Calculated formula: C10 H13 Cl2 N3 S2
• SMILES: n1nc(c(cc1Cl)SCCN1CCSCC1)Cl
• Title of publication: 3,6-Dichloro-4-[2-(4-thiamorpholino)ethanesulfanyl]pyridazine and 3,6-bis(pyrazol-1-yl)-4-[2-(4-thiamorpholino)ethanesulfanyl]pyridazine
• Authors of publication: Blake, Alexander J.; Hubberstey, Peter; Mackrell, Alexander D.; Wilson, Claire
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o293 - o297
• a: 12.097 ± 0.003 Å
• b: 7.021 ± 0.002 Å
• c: 15.425 ± 0.004 Å
• α: 90°
• β: 96.645 ± 0.005°
• γ: 90°
• Cell volume: 1301.3 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0497
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No