Information card for entry 7039011

Structure parameters

• Formula: C18 H18 Fe S
• Calculated formula: C18 H18 Fe S
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]1([cH]5[cH]6[cH]7[cH]18)C(Sc1ccccc1)C
• Title of publication: Redox-mediated reactions of vinylferrocene: toward redox auxiliaries.
• Authors of publication: Wiles, Alan A.; Zhang, Xiaolu; Fitzpatrick, Brian; Long, De-Liang; Macgregor, Stuart A.; Cooke, Graeme
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 7220 - 7225
• a: 19.1342 ± 0.0005 Å
• b: 7.5944 ± 0.0001 Å
• c: 10.3523 ± 0.0002 Å
• α: 90°
• β: 92.834 ± 0.002°
• γ: 90°
• Cell volume: 1502.48 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0322
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No