Information card for entry 2208648

Structure parameters

• Chemical name: 1-Chloro-3,4-Dimethyl-1-phenyl-3-phospholenium chloride
• Formula: C12 H15 Cl2 P
• Calculated formula: C12 H15 Cl2 P
• SMILES: C1C(=C(C[P+]1(c1ccccc1)Cl)C)C.[Cl-]
• Title of publication: 1-Chloro-3,4-dimethyl-1-phenyl-3-phospholenium chloride
• Authors of publication: Scheibitz, Matthias; Lerner, Hans-Wolfram; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1474 - o1475
• a: 11.0359 ± 0.0013 Å
• b: 7.012 ± 0.0012 Å
• c: 16.657 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1289 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No