Information card for entry 7130042

Structure parameters

• Formula: C70 H88 F12 Mn N14 O2 P2
• Calculated formula: C70 H88 F12 Mn N14 O2 P2
• SMILES: [Mn]1234(n5c6c(cc(cc6n6n[n+]7c(c16)CCCC7)C(C)(C)C)c1c5c(n5n[n+]6c(c45)CCCC6)cc(c1)C(C)(C)C)n1c4c(n5n[n+]6c(c25)CCCC6)cc(cc4c2c1c(n1n[n+]4c(c31)CCCC4)cc(c2)C(C)(C)C)C(C)(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CC(=O)C.C(=O)(C)C
• Title of publication: A mesoionic carbene complex of manganese in five oxidation states
• Authors of publication: Wittwer, Benjamin; Dickmann, Nicole; Berg, Stephan; Leitner, Daniel; Tesi, Lorenzo; Hunger, David; Gratzl, Raphael; van Slageren, Joris; Neuman, Nicolas I.; Munz, Dominik; Hohloch, Stephan
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 23.276 ± 0.003 Å
• b: 21.164 ± 0.003 Å
• c: 29.506 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14535 ± 3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No