Information card for entry 4348918

Structure parameters

• Chemical name: [2,6-Di(pyrazol-1-yl)pyrid-4-yl]methylsulfone
• Formula: C12 H11 N5 O2 S
• Calculated formula: C12 H11 N5 O2 S
• SMILES: n1c(cc(cc1n1nccc1)S(=O)(=O)C)n1nccc1
• Title of publication: Iron(ii) complexes of 4-sulfanyl-, 4-sulfinyl- and 4-sulfonyl-2,6-dipyrazolylpyridine ligands. A subtle interplay between spin-crossover and crystallographic phase changes
• Authors of publication: Kershaw Cook, Laurence J.; Kulmaczewski, Rafal; Barrett, Simon A.; Halcrow, Malcolm A.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 7
• Pages of publication: 662
• a: 5.6339 ± 0.0001 Å
• b: 14.1865 ± 0.0004 Å
• c: 16.1192 ± 0.0004 Å
• α: 90°
• β: 91.402 ± 0.002°
• γ: 90°
• Cell volume: 1287.95 ± 0.05 ų
• Cell temperature: 100 ± 2 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: 0.0433
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No