Information card for entry 7708395

Structure parameters

• Formula: C20 H21 B F4 Mn N2 O2
• Calculated formula: C20 H21 B F4 Mn N2 O2
• SMILES: C(#[O])[Mn]1234(C#[O])(=C5N(C=CN5C)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: 8.16 ± 0.005 Å
• b: 11.501 ± 0.005 Å
• c: 11.72 ± 0.005 Å
• α: 88.848 ± 0.005°
• β: 76.657 ± 0.005°
• γ: 74.499 ± 0.005°
• Cell volume: 1030.3 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0237
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No