Information card for entry 1565387

Structure parameters

• Formula: C82 H114 Mn2 N4 O10
• Calculated formula: C82 H114 Mn2 N4 O10
• SMILES: c12c(c(ccc1C(C)(C)C)C(C)(C)C)O[Mn]13([n]4ccccc4C=[N]1c1ccc([N]4=Cc5[n](cccc5)[Mn]564(Oc4c(c(ccc4C(C)(C)C)C(C)(C)C)O5)Oc4c(O6)c(ccc4C(C)(C)C)C(C)(C)C)cc1)(O2)Oc1c(O3)c(ccc1C(C)(C)C)C(C)(C)C.C(C)OCC.C(C)OCC
• Title of publication: Binuclear iminopyridine-bridged 3d late transition metal complexes with o-semiquinones
• Authors of publication: Zolotukhin, Alexey A.; Bubnov, Michael P.; Bogomyakov, Artem S.; Cherkasov, Anton V.; Fukin, Georgy; Cherkasov, Vladimir K.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 502
• Pages of publication: 119346
• a: 12.695 ± 0.004 Å
• b: 14.854 ± 0.004 Å
• c: 21.447 ± 0.003 Å
• α: 90°
• β: 102.49 ± 0.02°
• γ: 90°
• Cell volume: 3948.6 ± 1.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1409
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No