Information card for entry 4070231

Structure parameters

• Formula: C85 H110 K2 Mn3 N6 O23
• Calculated formula: C85 H110 K2 Mn3 N6 O23
• SMILES: [C@]1(C(C)(C)C)([Mn]2([n]3cc4c5[c]6(cccc5)[C@@](c5ccccc5)(C(C)(C)C)[Mn]6([n]4cc3c3cccc[c]123)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])c1ccccc1.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC9)CC[O]6CC[O]7CC8.C([Mn](C#[O])(C#[O])(C#[O])C#[O])#[O].[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC9)CC[O]6CC[O]7CC8
• Title of publication: Radical Anions of Metallo-organic Diazines: Structural, Spectroscopic, and Theoretical Investigation of a Pyrazyl Radical Anion
• Authors of publication: Choua, Sylvie; Djukic, Jean-Pierre; Dalléry, Jérôme; Welter, Richard; Turek, Philippe; Ricard, Louis
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 21
• Pages of publication: 6194
• a: 18.05 ± 0.001 Å
• b: 12.672 ± 0.001 Å
• c: 19.071 ± 0.001 Å
• α: 90°
• β: 92.456 ± 0.001°
• γ: 90°
• Cell volume: 4358.1 ± 0.5 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No