Information card for entry 4327169

Structure parameters

• Formula: C50 H94 Mn10 N26 Na2 O28
• Calculated formula: C50 H94 Mn10 N26 Na2 O28
• SMILES: C1C[N]23CC[O]4[Mn]56([O]7[Mn]([O]8CC[N]9(CC2)CC[O]2[Mn]%10389[O]1[Mn]132OC(=[O][Mn]289([O]1C)OC(=[O][Mn]1%11(N=N#N)OC(=[O][Mn]([O]91)(N=N#N)(N=N#N)[O]1[Mn]9%12%13([O]38)[N]3(CC[O]9[Mn]89([O]%10[Mn]47(OC(=[O]8)CC)([O]9C)[O]=C(O6)CC)[O]%13CC[N]%12(CC3)CC1)CC[O]2%11)CC)CC)CC)(OC(=[O]5)CC)(N=N#N)N=N#N)N=N#N.C(#N)C.[Na+].N#CC.OC.OC.[Na+].N#CC.N#CC
• Title of publication: New Mixed-Valent Mn Clusters from the Use of N,N,N',N'-Tetrakis(2-hydroxyethyl)ethylenediamine (edteH4): Mn3, Mn4, Mn6, and Mn10
• Authors of publication: Arpita Saha; Khalil A. Abboud; George Christou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 12774 - 12784
• a: 12.682 ± 0.002 Å
• b: 12.716 ± 0.002 Å
• c: 14.595 ± 0.003 Å
• α: 90.132 ± 0.004°
• β: 96.501 ± 0.003°
• γ: 115.491 ± 0.003°
• Cell volume: 2107.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0553
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No