Information card for entry 8102872

Structure parameters

• Chemical name: Bis{μ~2~-tris[2-(5-nitro-2-oxidobenzylideneamino)ethyl]amine}trimanganese(II) - acetonitrile (1:4)
• Formula: C62 H60 Mn3 N18 O18
• Calculated formula: C62 H60 Mn3 N18 O18
• SMILES: [Mn]12345[O]6[Mn]789([O]%10[Mn]%11%12%13%14[O]9c9c(C=[N]%14CCN(CC[N]%11=Cc%14c%10ccc(N(=O)=O)c%14)CC[N]%12=Cc%10c([O]7%13)ccc(N(=O)=O)c%10)cc(N(=O)=O)cc9)[O]1c1c(C=[N]2CCN(CC[N]4=Cc4c6ccc(N(=O)=O)c4)CC[N]5=Cc2c([O]38)ccc(N(=O)=O)c2)cc(N(=O)=O)cc1.N#CC.N#CC.N#CC.N#CC
• Title of publication: Crystal structure of bis{m2-tris[2-(5-nitro-2-oxidobenzylideneamino)ethyl]amine}trimanganese(II) — acetonitrile (1:4), Mn3(C27H24N7O9)2 · 4CH3CN
• Authors of publication: Kwang Ha
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 4
• Pages of publication: 777
• a: 14.0343 ± 0.0005 Å
• b: 14.7791 ± 0.0006 Å
• c: 17.7555 ± 0.0007 Å
• α: 82.959 ± 0.001°
• β: 80.503 ± 0.001°
• γ: 69.234 ± 0.001°
• Cell volume: 3388.1 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1307
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No