Information card for entry 4067099

Structure parameters

• Common name: (R)-4, (1231tt)
• Chemical name: (R)-(2-Bromo-phenyl)-ferrocenyl-methanol
• Formula: C17 H15 Br Fe O
• Calculated formula: C17 H15 Br Fe O
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[C@H](O)c1c(Br)cccc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Synthesis of Exclusively Centrostereogenic 1,3-Bidentate Ferrocenyldiphosphane Ligands and Their Use in Enantioselective Hydrogenations
• Authors of publication: Lotz, Matthias; Schuecker, Raffael; Mereiter, Kurt; Knochel, Paul
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6503
• a: 8.0597 ± 0.0004 Å
• b: 11.2942 ± 0.0005 Å
• c: 15.5563 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1416.06 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0226
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No