Information card for entry 4108103

Structure parameters

• Formula: C8 H6 Mn N O3
• Calculated formula: C8 H6 Mn N O3
• SMILES: [Mn]1234([c]5([cH]4[cH]3[cH]2[cH]15)N)(C#[O])(C#[O])C#[O]
• Title of publication: Cymantrene Radical Cation Family: Spectral and Structural Characterization of the Half-Sandwich Analogues of Ferrocenium Ion
• Authors of publication: Derek R. Laws; Daesung Chong; Karen Nash; Arnold L. Rheingold; William E. Geiger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 9859 - 9870
• a: 7.242 ± 0.002 Å
• b: 13.408 ± 0.004 Å
• c: 17.835 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1731.8 ± 0.9 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 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: 0.04
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No