Information card for entry 4337729

Structure parameters

• Formula: C64 H74 Mn N8 O
• Calculated formula: C64 H74 Mn N8 O
• SMILES: [Mn]12(Oc3c(CN(CCN4C=1N(C=C4)c1c(cc(cc1C)C)C)CCN1C=2N(C=C1)c1c(cc(cc1C)C)C)cc(cc3C12CC3CC(CC(C1)C3)C2)C)N=N#N.c1ccccc1.c1ccccc1.c1ccccc1
• 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: 25.774 ± 0.002 Å
• b: 16.383 ± 0.002 Å
• c: 29.054 ± 0.003 Å
• α: 90°
• β: 114.11 ± 0.002°
• γ: 90°
• Cell volume: 11198 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No