Information card for entry 4126865

Structure parameters

• Formula: C46 H60 Fe N6 O4
• Calculated formula: C46 H60 Fe N6 O4
• SMILES: [Fe]1234(OC(=N[N]2=Cc2[n]1cccc2)c1ccc(OCCCCCCCCCC)cc1)OC(=N[N]3=Cc1[n]4cccc1)c1ccc(OCCCCCCCCCC)cc1
• Title of publication: Multistability at room temperature in a bent-shaped spin-crossover complex decorated with long alkyl chains.
• Authors of publication: Rosario-Amorin, Daniel; Dechambenoit, Pierre; Bentaleb, Ahmed; Rouzieres, Mathieu; Mathonière, Corine; Clérac, Rodolphe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 10.8855 ± 0.0005 Å
• b: 41.9831 ± 0.0018 Å
• c: 10.0006 ± 0.0004 Å
• α: 90°
• β: 91.326 ± 0.002°
• γ: 90°
• Cell volume: 4569.1 ± 0.3 ų
• Cell temperature: 290 ± 5 K
• Ambient diffraction temperature: 290 ± 5 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No