Information card for entry 4106991

Structure parameters

• Formula: C58 H66 Mn6 N18 O
• Calculated formula: C58 H66 Mn6 N18 O
• SMILES: C[C@]12C[N]34c5ccccc5[NH]5[Mn]6789[O]%10%11%12%13[Mn]%14%153([N]3(C1)c1ccccc1[NH]%14[Mn]1%149%12([N]9%12C[C@@](C)(C[N]61c1ccccc1[NH]8%15)C[N]17c6ccccc6[NH]6[Mn]%10%121([NH]1c7c([N]8(C2)[Mn]%1131([NH]%14c1c9cccc1)[Mn]45%1368[N]#CC)cccc7)[N]#CC)[N]#CC)[N]#CC.N#CC.N#CC
• 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: 10.6564 ± 0.0013 Å
• b: 12.5789 ± 0.0015 Å
• c: 12.9979 ± 0.0016 Å
• α: 101.538 ± 0.002°
• β: 109.132 ± 0.002°
• γ: 108.614 ± 0.002°
• Cell volume: 1466.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No