Information card for entry 2228424

Structure parameters

• Chemical name: 2-[(2-{Bis[2-(2-hydroxy-5- nitrobenzylideneamino)ethyl]amino}ethyl)iminomethyl]-4-nitrophenol acetonitrile monosolvate
• Formula: C29 H30 N8 O9
• Calculated formula: C29 H30 N8 O9
• SMILES: Oc1c(/C=N/CCN(CC/N=C/c2c(O)ccc(N(=O)=O)c2)CC/N=C/c2c(O)ccc(N(=O)=O)c2)cc(N(=O)=O)cc1.N#CC
• Title of publication: 2-[(2-{Bis[2-(2-hydroxy-5-nitrobenzylideneamino)ethyl]amino}ethyl)iminomethyl]-4-nitrophenol acetonitrile monosolvate
• Authors of publication: Ha, Kwang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3222 - o3223
• a: 10.6097 ± 0.0009 Å
• b: 11.8168 ± 0.0009 Å
• c: 12.8003 ± 0.001 Å
• α: 79.054 ± 0.002°
• β: 68.293 ± 0.002°
• γ: 88.527 ± 0.002°
• Cell volume: 1462.1 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.128
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1753
• 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