Information card for entry 7027425

Structure parameters

• Formula: C6 H18 I2 N3 P S
• Calculated formula: C6 H18 I2 N3 P S
• SMILES: CN(P(=[S][I]I)(N(C)C)N(C)C)C
• 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: 10.878 ± 0.0013 Å
• b: 9.0848 ± 0.0009 Å
• c: 14.213 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1404.6 ± 0.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No