Information card for entry 2011390

Structure parameters

• Chemical name: [(TPPBr4)Fe]2O.2CH2Cl2
• Formula: C90 H52 Br8 Cl4 Fe2 N8 O
• Calculated formula: C90 H52 Br8 Cl4 Fe2 N8 O
• SMILES: [Fe]123(n4c5=C(c6[n]3c(=C(c3ccccc3)c3n2c(C(=c2[n]1c(C(=c4c(Br)c5Br)c1ccccc1)cc2)c1ccccc1)c(Br)c3Br)cc6)c1ccccc1)O[Fe]123[n]4c5=C(c6ccccc6)c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c1ccccc1)c4c(Br)c5Br)cc2)c1ccccc1)c(Br)c3Br)c1ccccc1)cc6.C(Cl)Cl.C(Cl)Cl
• Title of publication: μ-Oxo-bis[(2,3,12,13-tetrabromo-5,10,15,20-tetraphenylporphyrinato)iron(III)] bis(dichloromethane) solvate
• Authors of publication: Li, Ming; Shang, Maoyu; Duval, Hugues F.; Scheidt, W. Robert
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 1206 - 1207
• a: 35.161 ± 0.006 Å
• b: 13.763 ± 0.006 Å
• c: 18.845 ± 0.003 Å
• α: 90°
• β: 119.104 ± 0.012°
• γ: 90°
• Cell volume: 7968 ± 4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes