Information card for entry 4106989

Structure parameters

• Formula: C58 H66 Mn6 N19
• Calculated formula: C58 H66 Mn6 N19
• SMILES: C1[N]23c4ccccc4[NH]4[Mn]563([N]3789[Mn]%10%11%122[N]2%13c%14ccccc%14[NH]%11[Mn]%11%148([N]8%15C[C@@]%16(C)C[N]%17%11c%11c([NH]%10[Mn]%1049%17([N]4(C%16)c9ccccc9[NH]6[Mn]7%15%104[NH]4[Mn]3%122([N]#CC)([N]5(C[C@]1(C)C%13)c1ccccc41)[NH]%14c1c8cccc1)[N]#CC)cccc%11)[N]#CC)[N]#CC.N#CC.C(#N)C
• 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: 10.661 ± 0.005 Å
• b: 12.575 ± 0.006 Å
• c: 12.995 ± 0.006 Å
• α: 101.54 ± 0.006°
• β: 109.121 ± 0.006°
• γ: 108.587 ± 0.006°
• Cell volume: 1467.2 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1455
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.2051
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No