Information card for entry 4065530

Structure parameters

• Formula: C27 H23 Fe Mn O5
• Calculated formula: C27 H23 Fe Mn O5
• SMILES: [Fe]12345678([c]9([C@H](O)[C]%10%11[Mn]%12%13%14([CH]=%10[C@H]([CH]%14=[C]%13(OC)C%11%12)c%10ccccc%10)(C#[O])(C#[O])C#[O])[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.[Fe]12345678([c]9([C@@H](O)[C]%10%11[Mn]%12%13%14([CH]=%10[C@@H]([CH]%14=[C]%13(OC)C%11%12)c%10ccccc%10)(C#[O])(C#[O])C#[O])[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Ferrocenyl-Substituted (η5-Hydroxyalkylcyclohexadienyl)tricarbonylmanganese Complexes: Synthesis, Structural Determinations, and Formation of Carbenium Ions
• Authors of publication: Eloi, Antoine; Poizat, Mael; Hautecoeur, Albin; Panossian, Armen; Rose-Munch, Françoise; Rose, Eric
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 21
• Pages of publication: 5564
• a: 10.5141 ± 0.0004 Å
• b: 10.7253 ± 0.0005 Å
• c: 12.253 ± 0.0008 Å
• α: 99.725 ± 0.002°
• β: 108.453 ± 0.003°
• γ: 111.514 ± 0.002°
• Cell volume: 1154.03 ± 0.11 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No