Information card for entry 4304470

Structure parameters

• Formula: C80 H94 Cl4 Mn8 N4 O30
• Calculated formula: C77 H86 Mn8 N4 O29
• SMILES: [Mn]1234(OC(=O)c5ccccc5)[O]=C(c5ccccc5)O[Mn]5678[OH]([Mn]9%10%11%12%13[O]7CC[N]%13(CC[OH]%10)CC[N]9(CC[OH]%11)CC[O]7%12)[Mn]79%10%11[O]7[Mn]%12%13[O]=C(c%14ccccc%14)O[Mn]7%14%15%16([O]7%13[Mn]%13%17%18%19%20[O]8%10%15[Mn]([O]3%18CC[N]%17(CC7)CC[N]%20(CC[O]%11%12%13)CC[O]46%19)([O]%16C)([O]=C(O%14)c3ccccc3)([O]15)[O]=C(O2)c1ccccc1)([O]=C(O9)c1ccccc1)OC(=O)c1ccccc1.[O-]C(=O)c1ccccc1
• Title of publication: Unusual Structural Types in Manganese Cluster Chemistry from the Use of N,N,N',N'-Tetrakis(2-hydroxyethyl)ethylenediamine: Mn8, Mn12, and Mn20 Clusters
• Authors of publication: Rashmi Bagai; Khalil A. Abboud; George Christou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 621 - 631
• a: 16.045 ± 0.0016 Å
• b: 17.6428 ± 0.0017 Å
• c: 31.896 ± 0.003 Å
• α: 90°
• β: 95.425 ± 0.002°
• γ: 90°
• Cell volume: 8988.6 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0515
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No