Information card for entry 2203486

Structure parameters

• Chemical name: 2,4,6-Triisopropylphenyl isopropyl sulfone
• Formula: C18 H30 O2 S
• Calculated formula: C18 H30 O2 S
• SMILES: S(=O)(=O)(c1c(cc(cc1C(C)C)C(C)C)C(C)C)C(C)C
• Title of publication: Isopropyl 2,4,6-triisopropylphenyl sulfone: an aryl sulfone with unusual atom deviations from the aromatic least-squares plane
• Authors of publication: Sandrock, Paul B.; Meyers, Cal Y.; Rath, Nigam P.; Robinson, Paul D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o544 - o546
• a: 17.4705 ± 0.0006 Å
• b: 11.5964 ± 0.0004 Å
• c: 18.6412 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3776.6 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes