Information card for entry 7034888

Structure parameters

• Chemical name: Bis-[2,6-di(pyrazol-1-yl)pyrid-4-yl]disulfide
• Formula: C22 H16 N10 S2
• Calculated formula: C22 H16 N10 S2
• SMILES: n1c(cc(cc1n1nccc1)SSc1cc(nc(c1)n1nccc1)n1nccc1)n1nccc1
• Title of publication: An iron(ii) spin-crossover metallacycle from a back-to-back bis-[dipyrazolylpyridine].
• Authors of publication: Kershaw Cook, Laurence J.; Fisher, Julie; Harding, Lindsay P.; Halcrow, Malcolm A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 20
• Pages of publication: 9417 - 9425
• a: 8.9223 ± 0.0013 Å
• b: 10.2903 ± 0.0014 Å
• c: 13.341 ± 0.002 Å
• α: 90.512 ± 0.006°
• β: 107.862 ± 0.007°
• γ: 100.271 ± 0.006°
• Cell volume: 1144.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No