Information card for entry 4337733

Structure parameters

• Formula: C58 H80 Co F6 N5 O4 P
• Calculated formula: C58 H80 Co F6 N5 O4 P
• SMILES: [Co]123Oc4c(C[N]1(CCN1C=2N(C=C1)c1c(cc(cc1C)C)C)CCN1C=3N(C=C1)c1c(cc(cc1C)C)C)cc(cc4C12CC3CC(CC(C1)C3)C2)C.[P](F)(F)(F)(F)(F)[F-].O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Synthesis and characterization of divalent manganese, iron, and cobalt complexes in tripodal phenolate/n-heterocyclic carbene ligand environments.
• Authors of publication: Käß, Martina; Hohenberger, Johannes; Adelhardt, Mario; Zolnhofer, Eva M.; Mossin, Susanne; Heinemann, Frank W.; Sutter, Jörg; Meyer, Karsten
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 2460 - 2470
• a: 9.655 ± 0.002 Å
• b: 13.96 ± 0.003 Å
• c: 21.756 ± 0.004 Å
• α: 100.652 ± 0.004°
• β: 93.97 ± 0.004°
• γ: 103.686 ± 0.004°
• Cell volume: 2780.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0762
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No