Information card for entry 4074322

Structure parameters

• Chemical name: 1-(2,6-Diisopropylphenyl)-3-(3-sulfonatopropyl)imidazolium hemihydrate
• Formula: C18 H27 N2 O3.5 S
• Calculated formula: C18 H27 N2 O3.5 S
• SMILES: S(=O)(=O)([O-])CCCn1c[n+](cc1)c1c(cccc1C(C)C)C(C)C.O
• Title of publication: Synthesis and Characterization of Water-Soluble Silver and Palladium Imidazol-2-ylidene Complexes with Noncoordinating Anionic Substituents
• Authors of publication: Moore, Lucas R.; Cooks, Sheritta M.; Anderson, Matthew S.; Schanz, Hans-Jörg; Griffin, Scott T.; Rogers, Robin D.; Kirk, Marion C.; Shaughnessy, Kevin H.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 21
• Pages of publication: 5151
• a: 26.38 ± 0.004 Å
• b: 8.1346 ± 0.0012 Å
• c: 17.813 ± 0.003 Å
• α: 90°
• β: 105.124 ± 0.002°
• γ: 90°
• Cell volume: 3690.1 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0696
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No