Information card for entry 4106992

Structure parameters

• Formula: C82 H126 Mn6 N17
• Calculated formula: C82 H126 Mn6 N17
• SMILES: CC12C[N]34c5ccccc5[NH]5[Mn]6789%10[N]%11%12%13%14[Mn]%15%16356[N]3(C1)c1c([NH]5[Mn]6%17%12%163[N]3(C2)c2ccccc2[NH]2[Mn]%124%113([N]#CC)[NH]9c3c([N]47CC7(C)C[N]9(c%11ccccc%11[NH]6[Mn]%10%13%172%1249)[Mn]2%145([N]8(C7)c4ccccc4[NH]%152)[N]#CC)cccc3)cccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Oxidative Atom-Transfer to a Trimanganese Complex To Form Mn6(μ6-E) (E = O, N) Clusters Featuring Interstitial Oxide and Nitride Functionalities
• Authors of publication: Alison R. Fout; Qinliang Zhao; Dianne J. Xiao; Theodore A. Betley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 16750 - 16753
• a: 20.907 ± 0.0016 Å
• b: 16.1996 ± 0.0016 Å
• c: 24.338 ± 0.002 Å
• α: 90°
• β: 90.638 ± 0.002°
• γ: 90°
• Cell volume: 8242.4 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No