Information card for entry 4337738

Structure parameters

• Formula: C90 H96 Mn N2 O3 P2
• Calculated formula: C90 H96 Mn N2 O3 P2
• SMILES: [Mn]123Oc4c(C[N]3(Cc3c(O1)c(cc(c3)C)C13CC5CC(CC(C1)C5)C3)Cc1c(O2)c(cc(c1)C)C12CC3CC(CC(C1)C3)C2)cc(cc4C12CC3CC(CC(C1)C3)C2)C.[P+](N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(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: 11.0606 ± 0.0008 Å
• b: 26.262 ± 0.002 Å
• c: 28.395 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8248 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0963
• Weighted residual factors for significantly intense reflections: 0.2314
• Weighted residual factors for all reflections included in the refinement: 0.2357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No