Information card for entry 7027426

Structure parameters

• Formula: C18 H15 Br I P S
• Calculated formula: C18 H15 Br1.112 I0.888 P S
• Title of publication: The reaction of the tertiary phosphine sulfides R3PS (R = Ph, Me2N or C6H11) with X2 (X2 = I2, Br2, IBr or ICl); structural characterisation of the CT complexes (Me2N)3PSI2 and Ph3PS(I0.89Br0.11)Br and the ionic compound [{(Me2N)3PS}2S]2+ 2[Br3]−
• Authors of publication: Cross, Wendy I.; Godfrey, Stephen M.; Jackson, Sheena L.; McAuliffe, Charles A.; Pritchard, Robin G.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 13
• Pages of publication: 2225
• a: 12.352 ± 0.002 Å
• b: 9.3856 ± 0.001 Å
• c: 15.298 ± 0.002 Å
• α: 90°
• β: 95.47 ± 0.02°
• γ: 90°
• Cell volume: 1765.4 ± 0.4 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No