Information card for entry 7052727

Structure parameters

• Formula: C13 H15 Mn O3
• Calculated formula: C13 H15 Mn O3
• SMILES: [Mn]1234([C]5(=[C]1(C2[C]3(=[C]4(C5)C)C)C)C)(C#[O])(C#[O])C#[O]
• Title of publication: A combined experimental‒theoretical study on the lithiation/electrophilic quench reaction of benzylic position of (η5-tetramethylcyclohexadienyl)-Mn(CO)3
• Authors of publication: Rose, Eric; Dubarle-Offner, Julien; Rose-Munch, Françoise; Gérard, Hélène
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 2375
• a: 11.8868 ± 0.001 Å
• b: 9.2279 ± 0.0009 Å
• c: 12.5852 ± 0.0007 Å
• α: 90°
• β: 108.932 ± 0.007°
• γ: 90°
• Cell volume: 1305.8 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0593
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No