Information card for entry 7035993

Structure parameters

• Formula: C22 H29 B O P2 S
• Calculated formula: C22 H29 B O P2 S
• SMILES: [P@@]12(=S)C[C@@]3([C@](OC[C@@H]3[C@@H]1C[P](c1ccccc1)(c1ccccc1)[BH3])(C)C2)C
• 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: 9.0643 ± 0.0003 Å
• b: 9.105 ± 0.0002 Å
• c: 25.6653 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2118.17 ± 0.11 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0657
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No