Information card for entry 4082956

Structure parameters

• Formula: C22 H19 Fe O P S
• Calculated formula: C22 H19 Fe O P S
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)OP(c1ccccc1)(c1ccccc1)=S
• Title of publication: Anionic Phospho-Fries Rearrangement at Ferrocene: One-Pot Approach to P,O-Substituted Ferrocenes
• Authors of publication: Korb, Marcus; Schaarschmidt, Dieter; Lang, Heinrich
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 8
• Pages of publication: 2099
• a: 10.6166 ± 0.0006 Å
• b: 30.554 ± 0.0017 Å
• c: 11.5573 ± 0.0007 Å
• α: 90°
• β: 97.308 ± 0.006°
• γ: 90°
• Cell volume: 3718.5 ± 0.4 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No