Information card for entry 7708396

Structure parameters

• Formula: C28 H29 B F4 Mn N2 O2
• Calculated formula: C28 H29 B F4 Mn N2 O2
• SMILES: C(#[O])[Mn]1234(C#[O])(=C5N(C=CN5c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)[cH]5[cH]1[cH]2[cH]3[cH]45.[B](F)(F)(F)[F-]
• 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: 23.385 ± 0.005 Å
• b: 22.343 ± 0.005 Å
• c: 13.538 ± 0.005 Å
• α: 90°
• β: 119.785 ± 0.005°
• γ: 90°
• Cell volume: 6139 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No