Information card for entry 2202145

Structure parameters

• Chemical name: Bis[(3,5-dimethylpyrazol-1-yl)ethyl] disulfide
• Formula: C14 H22 N4 S2
• Calculated formula: C14 H22 N4 S2
• SMILES: S(CCn1nc(cc1C)C)SCCn1nc(cc1C)C
• Title of publication: Bis[(3,5-dimethylpyrazol-1-yl)ethyl] disulfide
• Authors of publication: Mills, Allison M.; Chalbot, Marie-Cécile; Bouwman, Elisabeth; Spek, Anthony L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o258 - o260
• a: 28.5692 ± 0.0004 Å
• b: 4.6529 ± 0.0001 Å
• c: 26.4989 ± 0.0004 Å
• α: 90°
• β: 113.137 ± 0.001°
• γ: 90°
• Cell volume: 3239.17 ± 0.1 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: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes