Information card for entry 4333732

Structure parameters

• Formula: C27 H24 Cl2 Fe N5
• Calculated formula: C27 H24 Cl2 Fe N5
• SMILES: c12C3N4[Fe](Cl)(Cl)([n]5c(N=3)cc(cc5)C)[n]3c(N=C4c2cccc1)cc(cc3)C.c1(ccccc1)C
• Title of publication: Iron(III) Complexes with Meridional Ligands as Functional Models of Intradiol-Cleaving Catechol Dioxygenases
• Authors of publication: Tünde Váradi; József S. Pap; Michel Giorgi; László Párkányi; Tamás Csay; Gábor Speier; József Kaizer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 1559 - 1569
• a: 9.6965 ± 0.0014 Å
• b: 9.935 ± 0.0014 Å
• c: 13.7073 ± 0.0016 Å
• α: 101.168 ± 0.003°
• β: 92.163 ± 0.003°
• γ: 91.148 ± 0.003°
• Cell volume: 1294.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No