Information card for entry 7025077

Structure parameters

• Common name: pge0708
• Formula: C30 H47 Cl2 N P2 Pd
• Calculated formula: C30 H47 Cl2 N P2 Pd
• SMILES: [C@H]12[C@H](C)C(C)(C)[C@H](CC1)C[P@@]12Cc2c(C[P@@]3([C@H]4[C@H](C)C(C)(C)[C@H](CC4)C3)[Pd]1(Cl)Cl)cccc2.CC#N
• 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: 7.8766 ± 0.0002 Å
• b: 18.4788 ± 0.0004 Å
• c: 21.4062 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3115.67 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0747
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No