Information card for entry 7130893

Structure parameters

• Formula: C47 H68 B K Mn N6 O9
• Calculated formula: C47 H68 B K Mn N6 O9
• SMILES: [Mn]1(C#[O][K]2345678[O]9CC[O]8CC[N]84CC[O]5CC[O]2CC[N]7(CC[O]3CC[O]6CC8)CC9)(=C2N(C(C)(C)C)C=CN2[B]([n]2c1n(C(C)(C)C)cc2)(c1ccccc1)c1ccccc1)(C#[O])C#[O]
• Title of publication: A Redox-active Manganate(0) Dicarbene Metalloradical
• Authors of publication: Karagiannis, Ageliki; Tyryshkin, Alexei M.; Lalancette, Roger A.; Spasyuk, Denis M.; Washington, Asmaa; Prokopchuk, Demyan E.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 15.1465 ± 0.0008 Å
• b: 16.0225 ± 0.0015 Å
• c: 20.4295 ± 0.0006 Å
• α: 90°
• β: 101.789 ± 0.004°
• γ: 90°
• Cell volume: 4853.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No