Information card for entry 4065678

Structure parameters

• Formula: C21 H16 B F4 Mn O5 S
• Calculated formula: C21 H16 B F4 Mn O5 S
• SMILES: [Mn]12345([c]6([cH]1[cH]2[c]3([cH]4[cH]56)OC)C(c1sccc1)(c1ccccc1)O)(C#[O])(C#[O])C#[O].[B](F)(F)(F)[F-]
• Title of publication: Synthesis and Reactivity of (η5-Hydroxyalkylcyclohexadienyl)Mn(CO)3Complexes
• Authors of publication: Cetiner, Derya; Norel, Lucie; Tranchier, Jean-Philippe; Rose-Munch, Françoise; Rose, Eric; Herson, Patrick
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 7
• Pages of publication: 1778
• a: 10.583 ± 0.006 Å
• b: 39.81 ± 0.03 Å
• c: 10.614 ± 0.004 Å
• α: 90°
• β: 97.09 ± 0.04°
• γ: 90°
• Cell volume: 4438 ± 5 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 7
• 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: 0.2027
• Residual factor for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections: 0.2616
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0938
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No