Information card for entry 4301311

Structure parameters

• Chemical name: {1,9-bis(2'-pyridyl)-5-[(ethoxy-2"-pyridyl)methyl]-2,5,8-triazanon- 1-ene}-iron(ii)
• Formula: C72 H70 B2 Fe N6 O
• Calculated formula: C72 H70 B2 Fe N6 O
• SMILES: [Fe]12345[n]6ccccc6C=[N]1CC[N]2(CC[NH]3Cc1cccc[n]41)[C@H](c1[n]5cccc1)OCC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: On the Mechanism of Iron(III)-Dependent Oxidative Dehydrogenation of Amines
• Authors of publication: Juan Pablo Saucedo-Vázquez; Víctor Manuel Ugalde-Saldívar; Alfredo Rubén Toscano; Peter M. H. Kroneck; Martha Elena Sosa-Torres
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 1214 - 1222
• a: 17.351 ± 0.002 Å
• b: 17.582 ± 0.004 Å
• c: 20.461 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6241.9 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1743
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.1937
• Weighted residual factors for all reflections included in the refinement: 0.2603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No