Information card for entry 4303948

Structure parameters

• Common name: 2
• Formula: C32 H38 Fe N6 O4
• Calculated formula: C32 H38 Fe N6 O4
• SMILES: [Fe]123(OC(=C(C=[N]2c2ccccc2[N]3=CC(=C(O1)C)C(=O)C)C(=O)C)C)([n]1ccc(N(C)C)cc1)[n]1ccc(N(C)C)cc1
• 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: 11.126 ± 0.0019 Å
• b: 11.443 ± 0.0019 Å
• c: 12.845 ± 0.0019 Å
• α: 88.848 ± 0.019°
• β: 74.89 ± 0.018°
• γ: 80.29 ± 0.02°
• Cell volume: 1555.7 ± 0.5 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: 0.1356
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 0.665
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No