Information card for entry 2006056

Structure parameters

• Chemical name: (SR,1R,2S)-1-(t-Butylsulfinyl)-2-(hydroxymethyl)ferrocene
• Formula: C15 H20 Fe O2 S
• Calculated formula: C15 H20 Fe O2 S
• Title of publication: (S<i>R</i>,1<i>R</i>,2<i>S</i>)-1-(<i>tert</i>-Butylsulfinyl)2-(hydroxymethyl)ferrocene
• Authors of publication: Robinson, P. D.; Hua, D. H.; Lagneau, N. M.; Robben, P. M.; Meyers, C. Y.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 445 - 447
• a: 10.4082 ± 0.0017 Å
• b: 19.453 ± 0.004 Å
• c: 7.3882 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1495.9 ± 0.5 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.036
• Goodness-of-fit parameter for significantly intense reflections: 1.17
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No