Information card for entry 4069104

Structure parameters

• Common name: ligand 1b
• Formula: C34 H38 N2 P2
• Calculated formula: C34 H38 N2 P2
• SMILES: P1(CCP(c2ccccc2)c2c(cccc2)CN[C@@H]2[C@@H](NCc3c1cccc3)CCCC2)c1ccccc1
• Title of publication: PNNP Macrocycles: A New Class of Ligands for Asymmetric Catalysis
• Authors of publication: Ranocchiari, Marco; Mezzetti, Antonio
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 1286
• a: 9.2787 ± 0.0017 Å
• b: 11.947 ± 0.002 Å
• c: 13.284 ± 0.002 Å
• α: 90°
• β: 92.332 ± 0.004°
• γ: 90°
• Cell volume: 1471.3 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No