Information card for entry 7046959

Structure parameters

• Formula: C18 H26 Cl3 O3 P S
• Calculated formula: C18 H26 Cl3 O3 P S
• Title of publication: ortho-Phenyl dialkylphosphonium sulfonate compounds: two rotamers in equilibrium.
• Authors of publication: Martin-Mothes, E; Puig, E.; Vendier, L.; Bijani, C.; Grellier, M.; Bontemps, S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 30
• Pages of publication: 10139 - 10146
• a: 10.7641 ± 0.0008 Å
• b: 7.7851 ± 0.0006 Å
• c: 25.9961 ± 0.0019 Å
• α: 90°
• β: 95.025 ± 0.002°
• γ: 90°
• Cell volume: 2170.1 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.1939
• Weighted residual factors for all reflections included in the refinement: 0.1956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No