Information card for entry 1556148

Structure parameters

• Formula: C29 H28 B Fe O P
• Calculated formula: C29 H28 B Fe O P
• SMILES: c1(ccccc1)[C@@H](c1ccccc1[P@@](c1ccccc1)([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)[BH3])O
• 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: 9.01 ± 0.0003 Å
• b: 14.7132 ± 0.0005 Å
• c: 17.6287 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2336.97 ± 0.14 ų
• Cell temperature: 115 ± 2 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: 0.0354
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• 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