Information card for entry 7025076

Structure parameters

• Common name: pge0506
• Formula: C12 H24 I P
• Calculated formula: C12 H24 I P
• SMILES: C[P+]1(C)C[C@H]2CC[C@@H]1[C@@H](C2(C)C)C.[I-]
• Title of publication: Synthesis of (1R,4S,6R)-5,5,6-trimethyl-2-phosphabicyclo[2.2.2]octane and derivatives.
• Authors of publication: Edwards, Peter G.; Knight, James C.; Newman, Paul D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 16
• Pages of publication: 3851 - 3860
• a: 7.171 ± 0.0002 Å
• b: 10.446 ± 0.0003 Å
• c: 18.587 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1392.32 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No