Information card for entry 7219829

Structure parameters

• Formula: C52 H56 Cl4 Fe3 N11 O4
• Calculated formula: C52 H56 Cl4 Fe3 N11 O4
• SMILES: C1c2cc(ccc2O[Fe]23([N]=1CC(C)(C)C[N]2=Cc1cc(ccc1O3)Cl)[N]#C[Fe](C#N)(C#N)(C#[N][Fe]123[N](=Cc4cc(ccc4O2)Cl)CC(C)(C)C[N]1=Cc1cc(ccc1O3)Cl)(C#N)C#N)Cl.[N+](CC)(CC)(CC)CC
• Title of publication: The first 3D and trinuclear cyano-bridged FeIII‒FeIII(CN)6complexes: structure and magnetic characterizations
• Authors of publication: Gungor, Elif; Yahsi, Yasemin; Kara, Hulya; Caneschi, Andrea
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 16
• Pages of publication: 3082
• a: 16.3482 ± 0.001 Å
• b: 16.3482 ± 0.001 Å
• c: 19.5011 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4513.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No