Information card for entry 7154528

Structure parameters

• Chemical name: 2-phenylpyridine derived five-membered manganacycle
• Formula: C15 H8 Mn N O4
• Calculated formula: C15 H8 Mn N O4
• SMILES: [Mn]1([n]2ccccc2c2ccccc12)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Rhenium-catalyzed C-H aminocarbonylation of azobenzenes with isocyanates.
• Authors of publication: Geng, Xiaoyu; Wang, Congyang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 28
• Pages of publication: 7619 - 7623
• a: 7.071 ± 0.003 Å
• b: 30.185 ± 0.011 Å
• c: 12.789 ± 0.005 Å
• α: 90°
• β: 93.497 ± 0.006°
• γ: 90°
• Cell volume: 2724.6 ± 1.9 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0666
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No