Information card for entry 7109740

Structure parameters

• Formula: C22 H22 B Fe O P
• Calculated formula: C22 H22 B Fe O P
• SMILES: c1(ccccc1)[P@@](c1c(cccc1)O)([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[BH3]
• Title of publication: P-chirogenic organocatalysts: application to the aza-Morita-Baylis-Hillman (aza-MBH) reaction of ketimines
• Authors of publication: Shinobu Takizawa; Emmanuelle Remond; Fernando Arteaga Arteaga; Yasushi Yoshida; Vellaisamy Sridharan; Jerome Bayardon; Sylvain Juge; Hiroaki Sasai
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 8392
• a: 7.31 ± 0.0002 Å
• b: 15.1078 ± 0.0005 Å
• c: 9.152 ± 0.0003 Å
• α: 90°
• β: 110.282 ± 0.002°
• γ: 90°
• Cell volume: 948.06 ± 0.05 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• 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