Information card for entry 4071114

Structure parameters

• Formula: C23 H19 Mn O5
• Calculated formula: C23 H19 Mn O5
• SMILES: [Mn]1234([CH]5=[C]1(C2([CH]3=[CH]4[C@H]5c1ccccc1)[C@@H](c1ccccc1)O)OC)(C#[O])(C#[O])C#[O].[Mn]1234([CH]5=[C]1(C2([CH]3=[CH]4[C@@H]5c1ccccc1)[C@H](c1ccccc1)O)OC)(C#[O])(C#[O])C#[O]
• Title of publication: Unprecedented (η5-Formylcyclohexadienyl)Mn(CO)3Complexes: Synthesis, Structural and Theoretical Characterizations, and Resolution of the Planar Chirality
• Authors of publication: Jacques, Béatrice; Eloi, Antoine; Chavarot-Kerlidou, Murielle; Rose-Munch, Françoise; Rose, Eric; Gérard, Hélène; Herson, Patrick
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 11
• Pages of publication: 2505
• a: 8.9297 ± 0.0008 Å
• b: 10.794 ± 0.001 Å
• c: 11.1264 ± 0.0013 Å
• α: 72.273 ± 0.008°
• β: 80.503 ± 0.011°
• γ: 88.397 ± 0.008°
• Cell volume: 1007.24 ± 0.18 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for all reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3664
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No