Information card for entry 4075184

Structure parameters

• Formula: C20 H37 N2 O P S
• Calculated formula: C20 H37 N2 O P S
• SMILES: S=P1(O[C@H]2[C@@H](CC[C@H](C2)C)C(C)C)N2CCCC[C@H]2[C@H]2N1CCCC2
• Title of publication: Chiral N-Heterocyclic Carbene Ligands Derived from 2,2‘-Bipiperidine and Partially Reduced Biisoquinoline: Rhodium and Iridium Complexes in Asymmetric Catalysis†
• Authors of publication: Herrmann, Wolfgang A.; Baskakov, Denys; Herdtweck, Eberhardt; Hoffmann, Stephan D.; Bunlaksananusorn, Tanasri; Rampf, Florian; Rodefeld, Lars
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 10
• Pages of publication: 2449
• a: 9.3294 ± 0.0001 Å
• b: 10.0515 ± 0.0002 Å
• c: 12.3944 ± 0.0002 Å
• α: 90°
• β: 110.103 ± 0.0007°
• γ: 90°
• Cell volume: 1091.47 ± 0.03 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No