Information card for entry 7109647

Structure parameters

• Formula: C26 H42 F6 Fe N6 O2 P
• Calculated formula: C26 H42 F6 Fe N6 O2 P
• SMILES: CC1=CC(C)=[N]2CC[N]3=C(C)C=C(C)O[Fe]23([n]2cn(cc2)CCCC)([n]2cn(cc2)CCCC)O1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A spin-crossover ionic liquid from the cationic iron(III) Schiff base complex
• Authors of publication: Megumi Okuhata; Yusuke Funasako; Kazuyuki Takahashi; Tomoyuki Mochida
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7662
• a: 18.012 ± 0.002 Å
• b: 18.012 ± 0.002 Å
• c: 20.474 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6642.4 ± 1.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 7
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.2418
• Weighted residual factors for all reflections included in the refinement: 0.2663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No