Information card for entry 2233463

Structure parameters

• Chemical name: Aqua[tris(2-{5-[(4-methylphenyl)diazenyl]-2- oxidobenzylideneamino}ethyl)amine]samarium(III) acetonitrile monosolvate
• Formula: C50 H50 N11 O4 Sm
• Calculated formula: C50 H50 N11 O4 Sm
• SMILES: [Sm]123456(Oc7c(C=[N]5CC[N]3(CC[N]4=Cc3cc(N=Nc4ccc(cc4)C)ccc3O1)CC[N]6=Cc1cc(N=Nc3ccc(cc3)C)ccc1O2)cc(N=Nc1ccc(cc1)C)cc7)[OH2].N#CC
• Title of publication: Aqua[tris(2-{5-[(4-methylphenyl)diazenyl]-2-oxidobenzylideneamino}ethyl)amine]samarium(III) acetonitrile monosolvate
• Authors of publication: Salehzadeh, Sadegh; Mahdavian, Mahsa; Khalaj, Mehdi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: m96
• a: 19.9785 ± 0.0005 Å
• b: 20.4849 ± 0.0004 Å
• c: 11.4683 ± 0.0008 Å
• α: 90°
• β: 95.375 ± 0.0014°
• γ: 90°
• Cell volume: 4672.9 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1474
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes