Information card for entry 2241529

Structure parameters

• Chemical name: 2-[Bis(2-methoxyphenyl)phosphaniumyl]-4-methylbenzenesulfonate monohydrate dichloromethane monosolvate
• Formula: C22 H25 Cl2 O6 P S
• Calculated formula: C22 H25 Cl2 O6 P S
• SMILES: [PH+](c1cc(ccc1S(=O)(=O)[O-])C)(c1ccccc1OC)c1ccccc1OC.C(Cl)Cl.O
• Title of publication: Crystal structure of zwitterionic 2-[bis(2-methoxyphenyl)phosphaniumyl]-4-methylbenzenesulfonate monohydrate dichloromethane monosolvate
• Authors of publication: Zhang, Hongyang; Feng, Ge; Filatov, Alexander S.; Jordan, Richard F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 229 - 232
• a: 9.6437 ± 0.0006 Å
• b: 15.9441 ± 0.0011 Å
• c: 15.9641 ± 0.0011 Å
• α: 90°
• β: 105.051 ± 0.002°
• γ: 90°
• Cell volume: 2370.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.044
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes