Information card for entry 4108104

Structure parameters

• Formula: C37 H15 B F20 Mn O3
• Calculated formula: C37 H15 B F20 Mn O3
• SMILES: [Mn]1234([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)(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: 16.467 ± 0.002 Å
• b: 11.6868 ± 0.0017 Å
• c: 18.85 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3627.6 ± 0.9 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No