Information card for entry 7051660

Structure parameters

• Formula: C15 H20 Fe O P2
• Calculated formula: C15 H20 Fe O P2
• SMILES: [Fe]12345678([p]9[cH]4[c]3([c]2([c]19C(=O)CC)C)C)[p]1[cH]5[c]6([c]7([cH]81)C)C
• Title of publication: Unusual diastereoselective reduction of 2-propionyl-3,3′,4,4′-tetramethyl-1,1′-diphosphaferrocene to the corresponding alcohol by BH3·Me2S. X-Ray diffraction and DFT study
• Authors of publication: Mucha, Bartosz; Kłys, Arkadiusz; Zakrzewski, Janusz; Makal, Anna; Woźniak, Krzysztof
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 4
• Pages of publication: 807
• a: 7.2605 ± 0.0001 Å
• b: 22.7352 ± 0.0005 Å
• c: 9.2648 ± 0.0002 Å
• α: 90°
• β: 99.396 ± 0.001°
• γ: 90°
• Cell volume: 1508.81 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No