Information card for entry 4108105

Structure parameters

• Formula: C32 H14 B F20 Mn N O7
• Calculated formula: C32 H6 B F20 Mn N O3
• SMILES: [Mn]1234([c]5(N)[cH]1[cH]2[cH]3[cH]45)(C#[O])(C#[O])C#[O].Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• 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: 11.1365 ± 0.0008 Å
• b: 11.5717 ± 0.0008 Å
• c: 14.7086 ± 0.001 Å
• α: 101.326 ± 0.001°
• β: 111.616 ± 0.001°
• γ: 102.739 ± 0.001°
• Cell volume: 1636.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No