Information card for entry 7130043

Structure parameters

• Formula: C64 H76 F6 Mn N14 P
• Calculated formula: C64 H76 F6 Mn N14 P
• SMILES: [Mn]1234(n5c6c(c7c5c(n5n[n+]8c(c15)CCCC8)cc(c7)C(C)(C)C)cc(cc6n1n[n+]5c(c41)CCCC5)C(C)(C)C)n1c4c(c5c1c(n1n[n+]6c(c31)CCCC6)cc(c5)C(C)(C)C)cc(cc4n1n[n+]3c(c21)CCCC3)C(C)(C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 13.8631 ± 0.0005 Å
• b: 30.7863 ± 0.001 Å
• c: 17.6752 ± 0.0006 Å
• α: 90°
• β: 98.852 ± 0.001°
• γ: 90°
• Cell volume: 7453.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.103
• Residual factor for significantly intense reflections: 0.0844
• Weighted residual factors for significantly intense reflections: 0.2168
• Weighted residual factors for all reflections included in the refinement: 0.2336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No