Information card for entry 7104540

Structure parameters

• Formula: C31 H23 Fe N2 O5
• Calculated formula: C31 H23 Fe N2 O5
• SMILES: [Fe]1234(Oc5c(C=[N]3CC[N]4=Cc3ccccc3O1)cccc5)[O]=C1c3c(OC(=C1O2)c1ccccc1)cccc3
• Title of publication: One metal-two pathways to the carboxylate-enhanced, iron-containing quercetinase mimics.
• Authors of publication: Baráth, Gábor; Kaizer, József; Speier, Gábor; Párkányi, László; Kuzmann, Erno; Vértes, Attila
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 24
• Pages of publication: 3630 - 3632
• a: 10.505 ± 0.009 Å
• b: 12.06 ± 0.011 Å
• c: 13.489 ± 0.012 Å
• α: 63.65 ± 0.012°
• β: 67.833 ± 0.017°
• γ: 85.29 ± 0.02°
• Cell volume: 1411 ± 2 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: 0.1117
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No