Information card for entry 4128177

Structure parameters

• Formula: C28 H18 Mn N O3
• Calculated formula: C28 H18 Mn N O3
• SMILES: [CH]12=[CH]3[CH]4=[CH](c5c6ccccc6c(c(c6ccccc6)[n+]25)c2ccccc2)[Mn]134(C#[O])(C#[O])C#[O]
• Title of publication: Mechanistic Insight into Catalytic Redox-Neutral C-H Bond Activation Involving Manganese(I) Carbonyls: Catalyst Activation, Turnover, and Deactivation Pathways Reveal an Intricate Network of Steps.
• Authors of publication: Hammarback, L. Anders; Robinson, Alan; Lynam, Jason M.; Fairlamb, Ian J. S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 6
• Pages of publication: 2316 - 2328
• a: 19.1024 ± 0.0002 Å
• b: 7.84458 ± 0.00012 Å
• c: 32.2257 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4829.03 ± 0.12 ų
• Cell temperature: 109.95 ± 0.1 K
• Ambient diffraction temperature: 109.95 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No