Information card for entry 4065676

Structure parameters

• Formula: C19 H15 Mn O5 S2
• Calculated formula: C19 H15 Mn O5 S2
• SMILES: [Mn]1234([CH]5=[C@]1([C@H]2[CH]3=[C]4([C@H]5c1sccc1)[C@@H](c1sccc1)O)OC)(C#[O])(C#[O])C#[O].[Mn]1234([CH]5=[C@@]1([C@@H]2[CH]3=[C]4([C@@H]5c1sccc1)[C@H](c1sccc1)O)OC)(C#[O])(C#[O])C#[O]
• 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: 9.0856 ± 0.0007 Å
• b: 10.5404 ± 0.001 Å
• c: 11.8873 ± 0.0008 Å
• α: 101.426 ± 0.006°
• β: 103.627 ± 0.007°
• γ: 113.916 ± 0.006°
• Cell volume: 954.53 ± 0.16 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.1336
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections: 0.1057
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1273
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No