Information card for entry 2233044

Structure parameters

• Chemical name: Bis{μ~2~-2-[(2-hydroxyethyl)(methyl)amino]ethanolato}bis(μ~3~-<i>N</i>- methyl-2,2'-azanediyldiethanolato)tetrakis(thiocyanatato- κ<i>N</i>)dichromium(III)dimanganese(II) dimethylformamide tetrasolvate
• Formula: C36 H74 Cr2 Mn2 N12 O12 S4
• Calculated formula: C36 H74 Cr2 Mn2 N12 O12 S4
• SMILES: C1C[N]2(CC[OH][Mn]32(N=C=S)[O]1[Cr]124([N]5(CC[O]1[Cr]16([N](CC[O]36)(CC[O]21)C)(N=C=S)[O]1CC[N]2(CC[OH][Mn]12(N=C=S)[O]4CC5)C)C)N=C=S)C.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C
• Title of publication: Bis{μ~2~-2-[(2-hydroxyethyl)(methyl)amino]ethanolato}bis(μ~3~-<i>N</i>-methyl-2,2'-azanediyldiethanolato)tetrakis(thiocyanatato-κ<i>N</i>)dichromium(III)dimanganese(II) dimethylformamide tetrasolvate
• Authors of publication: Semenaka, Valentyna V.; Nesterova, Oksana V.; Kokozay, Volodymyr N.; Zubatyuk, Roman I.; Shishkin, Oleg V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1864 - m1865
• a: 11.5207 ± 0.0002 Å
• b: 13.5261 ± 0.0002 Å
• c: 18.5825 ± 0.0004 Å
• α: 90°
• β: 106.123 ± 0.002°
• γ: 90°
• Cell volume: 2781.82 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0583
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0482
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes