Information card for entry 4071113

Structure parameters

• Formula: C25 H28 Cl Mn N2 O4
• Calculated formula: C25 H28 Cl Mn N2 O4
• SMILES: [Mn]1234([C]5(Cl)=[C]1([CH]2=[C]3(OC)C4[C@H]5c1ccccc1)C1N(C)[C@H]2[C@H](N1C)CCCC2)(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: 9.4528 ± 0.0012 Å
• b: 12.0818 ± 0.0009 Å
• c: 21.7123 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2479.7 ± 0.4 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for all reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0259
• Weighted residual factors for all reflections included in the refinement: 0.0259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0522
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No