Information card for entry 4070885

Structure parameters

• Common name: compound (R,R~p~)-3A(HI)
• Chemical name: (R,Sp)-2-(2-bromophenyl)-1-[1-(N,N-dimethylamino)ethyl]-ferrocene hydroiodide
• Formula: C20 H23 Br Fe I N
• Calculated formula: C20 H23 Br Fe I N
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[c]1([c]5([cH]6[cH]7[cH]81)[C@H]([NH+](C)C)C)c1c(Br)cccc1.[I-]
• Title of publication: Synthesis, Coordination Behavior, and Use in Asymmetric Hydrogenations of Walphos-Type Ligands
• Authors of publication: Wang, Yaping; Sturm, Thomas; Steurer, Marianne; Arion, Vladimir B.; Mereiter, Kurt; Spindler, Felix; Weissensteiner, Walter
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 6
• Pages of publication: 1119
• a: 9.433 ± 0.004 Å
• b: 12.543 ± 0.005 Å
• c: 17.474 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2067.5 ± 1.5 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 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: 0.0353
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No