Information card for entry 4300806

Structure parameters

• Formula: C28 H38 Fe N6 O9
• Calculated formula: C28 H38 Fe N6 O9
• SMILES: [Fe]12345Oc6c(OCC)cc(N(=O)=O)cc6C=[N]2CC[NH]3CC[NH]4CC[N]5=Cc2cc(N(=O)=O)cc(OCC)c2O1.O1CCCC1
• 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: 10.265 ± 0.004 Å
• b: 10.861 ± 0.004 Å
• c: 14.181 ± 0.005 Å
• α: 84.18 ± 0.04°
• β: 70.53 ± 0.05°
• γ: 88.95 ± 0.05°
• Cell volume: 1482.7 ± 1.1 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.1219
• Residual factor for significantly intense reflections: 0.0998
• Weighted residual factors for significantly intense reflections: 0.2045
• Weighted residual factors for all reflections included in the refinement: 0.2411
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No