Information card for entry 4038060

Structure parameters

• Formula: C29 H30 Fe N O P
• Calculated formula: C29 H30 Fe N O P
• SMILES: [Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)P(c1ccccc1)c1c(cccc1)C)C1=N[C@@H](C(C)C)CO1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Stereoselective Synthesis of all Possible Phosferrox Ligand Diastereoisomers Displaying Three Elements of Chirality: Stereochemical Optimization for Asymmetric Catalysis.
• Authors of publication: Arthurs, Ross A.; Hughes, David L.; Richards, Christopher John
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 9.2848 ± 0.0001 Å
• b: 10.9249 ± 0.0002 Å
• c: 23.5739 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2391.23 ± 0.07 ų
• Cell temperature: 140 ± 0.5 K
• Ambient diffraction temperature: 140 ± 0.5 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: 0.0267
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No