Information card for entry 4027503

Structure parameters

• Formula: C36 H26 Mo N O7 P
• Calculated formula: C36 H26 Mo N O7 P
• SMILES: [Mo]1([N]2=C(OC[C@H]2C(C)C)c2c([P]31Oc1ccc4ccccc4c1c1c(O3)ccc3ccccc13)cccc2)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Bis(perfluoroalkyl) Phosphino-Oxazoline: A Modular, Stable, Strongly π-Accepting Ligand for Asymmetric Catalysis
• Authors of publication: Zongjian Hu; Yuguang Li; Kai Liu; Qilong Shen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7957 - 7967
• a: 9.4989 ± 0.0009 Å
• b: 14.4181 ± 0.0014 Å
• c: 25.099 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3437.5 ± 0.5 ų
• Cell temperature: 132 ± 2 K
• Ambient diffraction temperature: 132 ± 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: 0.028
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No