Information card for entry 7708394

Structure parameters

• Formula: C12 H13 Mn N2 O2
• Calculated formula: C12 H13 Mn N2 O2
• SMILES: C([Mn]1234(C#[O])(=C5N(C=CN5C)C)[cH]5[cH]4[cH]3[cH]2[cH]15)#[O]
• Title of publication: Half-sandwich manganese complexes Cp(CO)2Mn(NHC) as redox-active organometallic fragments
• Authors of publication: Brousses, Rémy; Maurel, Vincent; Mouesca, Jean-Marie; César, Vincent; Lugan, Noël; Valyaev, Dmitry A.
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 13.3975 ± 0.0008 Å
• b: 20.5591 ± 0.0013 Å
• c: 8.7407 ± 0.0005 Å
• α: 90°
• β: 90.615 ± 0.003°
• γ: 90°
• Cell volume: 2407.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No