Information card for entry 4316284

Structure parameters

• Formula: C88 H64 Br2 Fe N12 O6
• Calculated formula: C88 H64 Br2 Fe N12 O6
• SMILES: n12[Fe]34(n5c6C7=c8ccc(C(=c1ccc2=C1c2ccc(=C(c5cc6)c5c(cccc5)NC(=O)c5cccc(CN(Cc6cccc(C(=O)Nc9c1cccc9)c6)Cc1cnccc1)c5)[n]42)c1ccccc1NC(=O)c1cccc(c1)CN(Cc1cnccc1)Cc1cccc(c1)C(=O)Nc1ccccc71)[n]38)([OH2])[OH2].[Br-].[Br-]
• Title of publication: Structural Characterization of Zinc and Iron (II/III) Complexes of a Porphyrin Bearing Two Built-in Nitrogen Bases. An Example of High-Spin Diaqua-Iron(III) Bromo Complex
• Authors of publication: Hijazi, Ismail; Roisnel, Thierry; Even-Hernandez, Pascale; Geneste, Florence; Cador, Olivier; Guizouarn, Thierry; Boitrel, Bernard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Journal issue: 16
• Pages of publication: 7536 - 7544
• a: 12.7796 ± 0.0005 Å
• b: 27.5987 ± 0.0009 Å
• c: 49.8342 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17576.5 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.1422
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.2004
• Weighted residual factors for all reflections included in the refinement: 0.2249
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No