Information card for entry 7035991

Structure parameters

• Formula: C22 H26 O2 P2 S2
• Calculated formula: C22 H26 O2 P2 S2
• SMILES: S=[P@]12C[C@@]3(OC[C@@H]([C@@]3(C2)C)[C@@H]1COP(=S)(c1ccccc1)c1ccccc1)C.S=[P@@]12[C@H]([C@@H]3[C@@]([C@@](OC3)(C1)C)(C2)C)COP(=S)(c1ccccc1)c1ccccc1
• Title of publication: P-chiral 1-phosphanorbornenes: from asymmetric phospha-Diels-Alder reactions towards ligand design and functionalisation.
• Authors of publication: Möller, Tobias; Wonneberger, Peter; Sárosi, Menyhárt B; Coburger, Peter; Hey-Hawkins, Evamarie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 1904 - 1917
• a: 29.199 ± 0.001 Å
• b: 9.1211 ± 0.0002 Å
• c: 18.0309 ± 0.0005 Å
• α: 90°
• β: 112.228 ± 0.003°
• γ: 90°
• Cell volume: 4445.3 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No