Information card for entry 4300805

Structure parameters

• Formula: C22 H26 Fe N6 O8
• Calculated formula: C22 H26 Fe N6 O8
• SMILES: c12c(cc(cc1C=[N]1CC[NH]3CC[NH]4[Fe]513(O2)[N](=Cc1c(c(cc(c1)N(=O)=O)OC)O5)CC4)N(=O)=O)OC
• Title of publication: Two Novel Iron(II) Materials Based on Dianionic N4O2 Schiff Bases: Structural Properties and Spin-Crossover Characteristics in the Series [Fe(3-X,5-NO2-sal-N(1,4,7,10)] (X = H, 3-MeO, 3-EtO)
• Authors of publication: Lionel Salmon; Azzedine Bousseksou; Bruno Donnadieu; Jean-Pierre Tuchagues
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 1763 - 1773
• a: 8.5317 ± 0.0008 Å
• b: 14.4674 ± 0.0015 Å
• c: 18.814 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2322.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P b n b
• Hall space group symbol: -P 2bc 2ab
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No