Information card for entry 4350303

Structure parameters

• Formula: C68 H71 B Fe2 N8 O5
• Calculated formula: C68 H71 B Fe2 N8 O5
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C1CC[N]2=Cc3ccccc3O[Fe]342([NH]1CCC[N]3=Cc1ccccc1O4)[OH][Fe]1234[NH](CCC[N]1=Cc1ccccc1O3)CCC[N]2=Cc1ccccc1O4.CC#N.CC#N
• Title of publication: Structure and magnetic properties of a non-heme diiron complex singly bridged by a hydroxo group.
• Authors of publication: Jullien, Josseline; Juhász, Gergely; Mialane, Pierre; Dumas, Eddy; Mayer, Cédric R; Marrot, Jérôme; Rivière, Eric; Bominaar, Emile L.; Münck, Eckard; Sécheresse, Francis
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 6922 - 6927
• a: 18.6426 ± 0.0007 Å
• b: 17.699 ± 0.0007 Å
• c: 18.6234 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6144.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1042
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No