Information card for entry 4128805

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.[As](F)(F)(F)(F)(F)[F-].[Fe]1234([O]=C(N[N]2=C(c2[n]3cccc2)c2ncccc2)c2c(Cl)cccc2)OC(=N[N]4=C(c2[n]1cccc2)c1[nH+]cccc1)c1c(Cl)cccc1
• 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: 16.5677 ± 0.0003 Å
• b: 16.0511 ± 0.0002 Å
• c: 16.6587 ± 0.0003 Å
• α: 90°
• β: 116.445 ± 0.002°
• γ: 90°
• Cell volume: 3966.5 ± 0.13 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: 0.0353
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No