Information card for entry 7005817

Structure parameters

• Formula: C7 H18 I N4 P
• Calculated formula: C7 H18 I N4 P
• SMILES: CN(C)[P+](C#N)(N(C)C)N(C)C.[I-]
• Title of publication: Preference for a C3 conformation in tris-dimethylaminophosphonium cations: a comparison of the reactions of (Me2N)3P with I-X (X = Cl, Br, I, CN).
• Authors of publication: Barnes, Nicholas A.; Godfrey, Stephen M.; Halton, Ruth T. A.; Pritchard, Robin G.; Safi, Zaki; Sheffield, Joanne M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 30
• Pages of publication: 3252 - 3258
• a: 23.2367 ± 0.0004 Å
• b: 8.2259 ± 0.0001 Å
• c: 13.8563 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2648.53 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No