Information card for entry 2227234

Structure parameters

• Common name: Diimidazole ligand
• Chemical name: 2-({4-[(1<i>H</i>-Imidazol-2-ylsulfanyl)methyl]-2,5- dimethylbenzyl}sulfanyl)-1<i>H</i>-imidazole
• Formula: C16 H18 N4 S2
• Calculated formula: C16 H18 N4 S2
• SMILES: c1cnc([nH]1)SCc1c(C)cc(CSc2[nH]ccn2)c(c1)C
• Title of publication: 2-({4-[(1<i>H</i>-Imidazol-2-ylsulfanyl)methyl]-2,5-dimethylbenzyl}sulfanyl)-1<i>H</i>-imidazole
• Authors of publication: Applewhite, Malcolm J.; Potts, Storm V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2749
• a: 6.169 ± 0.003 Å
• b: 9.491 ± 0.005 Å
• c: 13.722 ± 0.008 Å
• α: 90°
• β: 95.392 ± 0.008°
• γ: 90°
• Cell volume: 799.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1138
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes