Information card for entry 7130892

Structure parameters

• Formula: C29 H32 B Mn N4 O3
• Calculated formula: C29 H32 B Mn N4 O3
• SMILES: [Mn]12([c]3(ccccc3)[B](c3ccccc3)([n]3ccn(c13)C(C)(C)C)[n]1ccn(c21)C(C)(C)C)(C#[O])(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: 8.69641 ± 0.00018 Å
• b: 24.7008 ± 0.0004 Å
• c: 12.9887 ± 0.0003 Å
• α: 90°
• β: 94.9436 ± 0.0018°
• γ: 90°
• Cell volume: 2779.7 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No