Information card for entry 4337735

Structure parameters

• Formula: C58 H80 Mn N3 O5.5
• Calculated formula: C58 H80 Mn N3 O5.5
• SMILES: [Mn]123Oc4c(C[N]2(CCN2C=3N(C=C2)c2c(cc(cc2C)C)C)Cc2c(O1)c(cc(c2)C)C12CC3CC(CC(C1)C3)C2)cc(cc4C12CC3CC(CC(C1)C3)C2)C.O1CCCC1.COCCOC.COCCOC
• 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: 18.366 ± 0.002 Å
• b: 21.614 ± 0.003 Å
• c: 27.656 ± 0.003 Å
• α: 90°
• β: 106.599 ± 0.003°
• γ: 90°
• Cell volume: 10521 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.1402
• Residual factor for significantly intense reflections: 0.0973
• Weighted residual factors for significantly intense reflections: 0.2419
• Weighted residual factors for all reflections included in the refinement: 0.2621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.765
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No