Information card for entry 7006885

Structure parameters

• Formula: C14 H14 Fe O
• Calculated formula: C14 H14 Fe O
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@H](C)CC(=O)[c]15[cH]6[cH]7[cH]8[cH]91
• Title of publication: Development of a convenient new synthetic route to [3]ferrocenophanones.
• Authors of publication: Tebben, Ludger; Neumann, Markus; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard; Losi, Serena; Zanello, Piero
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 14
• Pages of publication: 1715 - 1720
• a: 5.74 ± 0.001 Å
• b: 13.703 ± 0.001 Å
• c: 13.774 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1083.4 ± 0.2 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No