Information card for entry 2217316

Structure parameters

• Chemical name: Diacetonitriletetrakis{μ~2~-3-anilinocarbonyl-1-[(5-chloro-2- oxidophenyl)diazenyl]-2-naphtholato}tetraaquadiiron(III)disodium(I) dihydrate
• Formula: C96 H74 Cl4 Fe2 N14 Na2 O18
• Calculated formula: C96 H74 Cl4 Fe2 N14 Na2 O18
• SMILES: c12ccc(cc1[N]1[Fe]34([N](=Nc5c(O4)c(cc4c5cccc4)C(=O)Nc4ccccc4)c4c(O3)ccc(c4)Cl)(Oc3c(c4ccccc4cc3C(=O)Nc3ccccc3)N=1)O2)Cl.N#CC.O.O.[Na+].O
• Title of publication: Diacetonitriletetrakis{μ~2~-3-anilinocarbonyl-1-[(5-chloro-2-oxidophenyl)diazenyl]-2-naphtholato}tetraaquadiiron(III)disodium(I) dihydrate
• Authors of publication: Sato Yohei; Uta Kazuya; Mizuguchi, Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m240 - m241
• a: 11.4416 ± 0.0005 Å
• b: 14.1161 ± 0.0007 Å
• c: 15.0105 ± 0.0007 Å
• α: 72.396 ± 0.001°
• β: 76.285 ± 0.0009°
• γ: 83.015 ± 0.001°
• Cell volume: 2241.67 ± 0.18 ų
• Cell temperature: 93.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.264
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes