Information card for entry 4128803

Structure parameters

• Formula: C38 H32 Cl2 Fe N8 O12
• Calculated formula: C38 H32 Cl2 Fe N8 O12
• SMILES: [Fe]1234([O]=C(N[N]1=C(c1[n]4cccc1)c1ncccc1)c1ccccc1OC)[O]=C(N[N]2=C(c1ncccc1)c1[n]3cccc1)c1ccccc1OC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• 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: 16.3409 ± 0.0008 Å
• b: 15.5665 ± 0.0005 Å
• c: 16.8955 ± 0.0008 Å
• α: 90°
• β: 117.187 ± 0.006°
• γ: 90°
• Cell volume: 3822.9 ± 0.4 ų
• Cell temperature: 150.15 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 6
• 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: 0.0688
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No