Information card for entry 7038971

Structure parameters

• Formula: C20 H36 Cl O P5
• Calculated formula: C20 H36 Cl O P5
• SMILES: P12P3[C@@]1(P1C(=P[C@]3([P@](=O)(Cl)[C@]21C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.P12P3[C@]1(P1C(=P[C@@]3([P@@](=O)(Cl)[C@@]21C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Optically active P5-deltacyclenes: selective oxidation, ligand properties, and a diastereoselective rearrangement reaction.
• Authors of publication: Keller, I. C.; Bauer, W.; Heinemann, F. W.; Höhn, C; Rohwer, L.; Zenneck, U.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 7267 - 7277
• a: 14.7962 ± 0.0003 Å
• b: 11.8141 ± 0.0002 Å
• c: 27.4404 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4796.69 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No