Information card for entry 7021922

Structure parameters

• Formula: C18 H19 Cl2 Fe N6 O3 S2
• Calculated formula: C18 H19 Cl2 Fe N6 O3 S2
• SMILES: c12ccc(cc1C=[N]1[Fe]34([N](=Cc5c(ccc(c5)Cl)O3)NC(=[S]4)NC)(O2)SC(=N1)NC)Cl.O
• Title of publication: A neutral Fe(iii) compound exhibiting a two-step spin transition and dielectric anomalies.
• Authors of publication: Li, Zhao-Yang; Dai, Jing-Wei; Gagnon, Kevin J.; Cai, Hong-Ling; Yamamoto, Takashi; Einaga, Yasuaki; Zhao, Han-Hua; Kanegawa, Shinji; Sato, Osamu; Dunbar, Kim R.; Xiong, Ren-Gen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 41
• Pages of publication: 14685 - 14688
• a: 8.9434 ± 0.0018 Å
• b: 22.298 ± 0.005 Å
• c: 11.27 ± 0.002 Å
• α: 90°
• β: 91.301 ± 0.003°
• γ: 90°
• Cell volume: 2246.9 ± 0.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No