Information card for entry 1556147

Structure parameters

• Formula: C29 H28 B Fe O P
• Calculated formula: C29 H28 B Fe O P
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[c]6([P@@](c2ccccc2)(c2ccccc2[C@H](O)c2ccccc2)[BH3])[cH]7[cH]81
• Title of publication: o-(Hydroxyalkyl)phenyl P-chirogenic phosphines as functional chiral Lewis bases.
• Authors of publication: Rémond, Emmanuelle; Bayardon, Jérôme; Takizawa, Shinobu; Rousselin, Yoann; Sasai, Hiroaki; Jugé, Sylvain
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 1870 - 1873
• a: 8.9007 ± 0.0002 Å
• b: 14.791 ± 0.0004 Å
• c: 17.7255 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2333.57 ± 0.11 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 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: 0.0416
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα~1~
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No