Information card for entry 2213501

Structure parameters

• Chemical name: trans-Bis[2-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)phenolato- κ^2^N,O](thiocyanato-κN)manganese(III)
• Formula: C23 H24 Mn N3 O4 S
• Calculated formula: C23 H24 Mn N3 O4 S
• SMILES: [Mn]12(N=C=S)([N]3=C(c4c(cccc4)O1)OC[C@H]3CC)Oc1ccccc1C1=[N]2[C@@H](CO1)CC.[Mn]12(N=C=S)([N]3=C(c4c(cccc4)O1)OC[C@@H]3CC)Oc1ccccc1C1=[N]2[C@H](CO1)CC
• Title of publication: <i>trans</i>-Bis[2-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)phenolato-κ^2^<i>N</i>,<i>O</i>](thiocyanato-κ<i>N</i>)manganese(III)
• Authors of publication: Zhang, Yan; Kong, Di; Liu, Tian-Fu; Xu, Wen-Guo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m1396 - m1396
• a: 9.6816 ± 0.0013 Å
• b: 9.9493 ± 0.0013 Å
• c: 12.5894 ± 0.0017 Å
• α: 91.116 ± 0.001°
• β: 97.55 ± 0.001°
• γ: 106.415 ± 0.001°
• Cell volume: 1151.1 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes