Information card for entry 7027987

Structure parameters

• Chemical name: Triphenylphosphinesulfide-diiodide
• Formula: C18 H15 I2 P S
• Calculated formula: C18 H15 I2 P S
• SMILES: [S]([I]I)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of triphenylphosphine sulfide diiodine; the first crystallographically characterised 1∶1 molecular charge-transfer complex of a tertiary phosphine sulfide with diiodine
• Authors of publication: Apperley, David C.; Bricklebank, Neil; Burns, Sally L.; Hibbs, David E.; Hursthouse, Michael B.; Abdul Malik, K. M.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 8
• Pages of publication: 1289
• a: 12.618 ± 0.002 Å
• b: 9.454 ± 0.003 Å
• c: 15.93 ± 0.006 Å
• α: 90°
• β: 97.4 ± 0.008°
• γ: 90°
• Cell volume: 1884.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0485
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for all reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.0543
• Goodness-of-fit parameter for all reflections: 0.799
• Goodness-of-fit parameter for significantly intense reflections: 0.956
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No