Information card for entry 7051661

Structure parameters

• Formula: C25 H22 Cl Fe O10 P2 W2
• Calculated formula: C28 H22 Cl0.5 Fe O11 P2 W2
• 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: 7.3557 ± 0.0006 Å
• b: 21.277 ± 0.002 Å
• c: 20.5269 ± 0.0016 Å
• α: 90°
• β: 98.503 ± 0.005°
• γ: 90°
• Cell volume: 3177.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0448
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No