Information card for entry 4310772

Structure parameters

• Formula: C39 H30 Fe N6 O3 P
• Calculated formula: C39 H30 Fe N6 O3 P
• SMILES: [Fe]12([n]3ccccc3C(=O)N1C(=O)c1[n]2cccc1)(C#N)(C#N)C#N.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O
• Title of publication: mer-[FeIII(bpca)(CN)3]-: A New Low-Spin Iron(III) Complex to Build Heterometallic Ladder-like Chains
• Authors of publication: Rodrigue Lescouëzec; Jacqueline Vaissermann; Luminita Marilena Toma; Rosa Carrasco; Francesc Lloret; Miguel Julve
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 2234 - 2236
• a: 8.787 ± 0.002 Å
• b: 15.1 ± 0.003 Å
• c: 15.158 ± 0.003 Å
• α: 60.24 ± 0.01°
• β: 83.07 ± 0.02°
• γ: 80.52 ± 0.02°
• Cell volume: 1720.3 ± 0.7 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No