Information card for entry 4069617

Structure parameters

• Formula: C31 H41 B Cl Fe N O Sn
• Calculated formula: C31 H41 B Cl Fe N O Sn
• SMILES: [B@@]12([c]34[c]5([cH]6[cH]7[cH]3[Fe]389%104567[cH]4[cH]3[cH]8[cH]9[cH]%104)[Sn](C)(C)(Cl)[O]2[C@H]([C@H](C)[N]1(C)C)c1ccccc1)C.c1(ccccc1)C
• Title of publication: Resolution of Planar-Chiral Ferrocenylborane Lewis Acids: The Impact of Steric Effects on the Stereoselective Binding of Ephedrine Derivatives
• Authors of publication: Boshra, Ramez; Venkatasubbaiah, Krishnan; Doshi, Ami; Jäkle, Frieder
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 14
• Pages of publication: 4141
• a: 10.5287 ± 0.0002 Å
• b: 13.8844 ± 0.0002 Å
• c: 21.2409 ± 0.0003 Å
• α: 90°
• β: 102.925 ± 0.001°
• γ: 90°
• Cell volume: 3026.42 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No