Information card for entry 4306566

Structure parameters

• Common name: Fe5bmeim3LS
• Formula: C30 H36 Fe N8 O4
• Calculated formula: C30 H36 Fe N8 O4
• SMILES: [Fe]123(OC(=C(C=[N]2c2ccccc2[N]3=CC(=C(O1)C)C(=O)C)C(=O)C)C)([n]1ccn(c1)C)[n]1ccn(c1)C.n1ccn(c1)C
• Title of publication: Synthesis and Characterization of a Dinuclear Iron(II) Spin Crossover Complex with Wide Hysteresis
• Authors of publication: Birgit Weber; Eike S. Kaps; Jaroslava Obel; Klaus Achterhold; Fritz G. Parak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 10779 - 10787
• a: 11.676 ± 0.003 Å
• b: 11.766 ± 0.0014 Å
• c: 11.825 ± 0.0017 Å
• α: 77.356 ± 0.011°
• β: 72.901 ± 0.017°
• γ: 72.642 ± 0.01°
• Cell volume: 1466.6 ± 0.5 ų
• Cell temperature: 135 ± 2 K
• Ambient diffraction temperature: 135 ± 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: 0.0651
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No