Information card for entry 7112700

Structure parameters

• Formula: C76 H44 Cl6 Fe2 N12 O9
• Calculated formula: C76 H44 Cl6 Fe2 N12 O9
• SMILES: [Fe]123(O[Fe]456n7c8cc(N(=O)=O)c7C(=c7n4c(cc7)=C(c4[n]5c(cc4)=C(c4n6c8cc4N(=O)=O)c4ccccc4)c4ccccc4)c4ccccc4)n4c5cc(N(=O)=O)c4C(=c4n1c(cc4)=C(c1[n]2c(cc1)=C(c1n3c5cc1N(=O)=O)c1ccccc1)c1ccccc1)c1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Nitration of iron corrolates: further evidence for non-innocence of the corrole ligand.
• Authors of publication: Stefanelli, Manuela; Nardis, Sara; Tortora, Luca; Fronczek, Frank R.; Smith, Kevin M.; Licoccia, Silvia; Paolesse, Roberto
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2011
• Journal volume: 47
• Journal issue: 14
• Pages of publication: 4255 - 4257
• a: 15.724 ± 0.002 Å
• b: 15.777 ± 0.002 Å
• c: 16.522 ± 0.002 Å
• α: 77.023 ± 0.007°
• β: 70.848 ± 0.006°
• γ: 61.863 ± 0.005°
• Cell volume: 3402.3 ± 0.8 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 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: 0.1074
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No