Information card for entry 7000217

Structure parameters

• Formula: C10 H22 Mn N4 O5.5
• Calculated formula: C8 H17 Mn N4 O5
• SMILES: C1C[N]23CC[OH][Mn]43(N=N#N)(O1)OCC2(C[OH]4)CO
• Title of publication: A mononuclear MnIII/‘bis-tris’ complex and its conversion to a mixed-valence MnII/III5 cluster
• Authors of publication: Stamatatos, Theocharis C.; Abboud, Khalil A.; Christou, George
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 1
• Pages of publication: 41 - 50
• a: 7.8789 ± 0.0007 Å
• b: 9.3663 ± 0.0008 Å
• c: 9.9722 ± 0.0008 Å
• α: 92 ± 0.002°
• β: 93.201 ± 0.002°
• γ: 100.783 ± 0.002°
• Cell volume: 721.02 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0449
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No