Information card for entry 4071112

Structure parameters

• Formula: C17 H12 Cl Mn O5
• Calculated formula: C17 H12 Cl Mn O5
• SMILES: [Mn]1234([C]5(Cl)=[CH]1[C]2(=[C]3(C4C5c1ccccc1)OC)C=O)(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: 12.2077 ± 0.0013 Å
• b: 12.2447 ± 0.0011 Å
• c: 12.4139 ± 0.0014 Å
• α: 90°
• β: 114.101 ± 0.008°
• γ: 90°
• Cell volume: 1693.9 ± 0.3 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 K
• Number of distinct elements: 5
• 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: 0.0455
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for all reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0336
• Weighted residual factors for all reflections included in the refinement: 0.0336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No