Information card for entry 4128806

Structure parameters

• Formula: C36 H26 As2 Cl2 F12 Fe N8 O2
• Calculated formula: C36 H26 As2 Cl2 F12 Fe N8 O2
• SMILES: [As](F)(F)([F-])(F)(F)F.[Fe]1234([O]=C(N[N]1=C(c1[n]2cccc1)c1ncccc1)c1c(Cl)cccc1)[O]=C(N[N]3=C(c1ncccc1)c1[n]4cccc1)c1ccccc1Cl.[As](F)(F)([F-])(F)(F)F
• Title of publication: Observation of Proton Transfer Coupled Spin Transition and Trapping of Photoinduced Metastable Proton Transfer State in an Fe(II) Complex.
• Authors of publication: Nakanishi, Takumi; Hori, Yuta; Sato, Hiroyasu; Wu, Shu-Qi; Okazawa, Atsushi; Kojima, Norimichi; Yamamoto, Takashi; Einaga, Yasuaki; Hayami, Shinya; Horie, Yusuke; Okajima, Hajime; Sakamoto, Akira; Shiota, Yoshihito; Yoshizawa, Kazunari; Sato, Osamu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 36
• Pages of publication: 14384 - 14393
• a: 16.876 ± 0.0008 Å
• b: 16.172 ± 0.0005 Å
• c: 17.2329 ± 0.0008 Å
• α: 90°
• β: 117.797 ± 0.006°
• γ: 90°
• Cell volume: 4160.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1279
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.184
• Weighted residual factors for all reflections included in the refinement: 0.2157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No