Information card for entry 2013384

Structure parameters

• Common name: 3,6-Bis(pyrazol-1-yl)-4-[2-(4-thiamorpholino)ethanesulfanyl]pyridazine
• Chemical name: 3,6-Bis(pyrazol-1-yl)-4-[2-(4-thiamorpholino)ethanesulfanyl]pyridazine
• Formula: C16 H19 N7 S2
• Calculated formula: C16 H19 N7 S2
• SMILES: n1nc(c(cc1n1nccc1)SCCN1CCSCC1)n1nccc1
• 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: 8.0944 ± 0.0008 Å
• b: 13.9838 ± 0.0014 Å
• c: 30.482 ± 0.003 Å
• α: 90°
• β: 92.292 ± 0.002°
• γ: 90°
• Cell volume: 3447.5 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No