Information card for entry 4303950

Structure parameters

• Common name: 1
• Formula: C28 H28 Fe N4 O4
• Calculated formula: C28 H28 Fe N4 O4
• SMILES: [Fe]123(OC(=C(C=[N]2c2ccccc2[N]3=CC(=C(O1)C)C(=O)C)C(=O)C)C)([n]1ccccc1)[n]1ccccc1
• Title of publication: Cooperative Iron(II) Spin Crossover Complexes with N4O2 Coordination Sphere
• Authors of publication: Birgit Weber; Eike Kaps; Jan Weigand; Chiara Carbonera; Jean-François Létard; Klaus Achterhold; Fritz G. Parak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 487 - 496
• a: 11.991 ± 0.001 Å
• b: 8.718 ± 0.0006 Å
• c: 24.01 ± 0.0018 Å
• α: 90°
• β: 101.593 ± 0.009°
• γ: 90°
• Cell volume: 2458.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No