Information card for entry 8102595

Structure parameters

• Chemical name: <i>rac</i>-2-(methylthio)propanoylferrocene, C~14~H~16~FeOS
• Formula: C14 H16 Fe O S
• Calculated formula: C14 H16 Fe O S
• SMILES: [Fe]12345678([c]9([cH]1[cH]3[cH]5[cH]29)C(=O)C(SC)C)[cH]1[cH]6[cH]7[cH]8[cH]41
• Title of publication: Crystal structure of rac-2-(methylthio)propanoylferrocene, C14H16FeOS
• Authors of publication: Danijela Ilic; Volker Kahlenberg; Gerhard Laus; Smiljka Milisavljevic; Rastko D. Vukicevic
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 4
• Pages of publication: 711
• a: 12.6757 ± 0.0009 Å
• b: 5.7043 ± 0.0005 Å
• c: 18.0618 ± 0.0011 Å
• α: 90°
• β: 103.151 ± 0.007°
• γ: 90°
• Cell volume: 1271.73 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0379
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No