Information card for entry 7716768

Structure parameters

• Formula: C53 H57 F6 Fe N9 O6 S2
• Calculated formula: C53 H57 F6 Fe N9 O6 S2
• Title of publication: Above room temperature spin crossover in mononuclear iron(II) complexes featuring pyridyl-benzimidazole bidentate ligands adorned with aliphatic chains.
• Authors of publication: Šagátová, Alexandra; Kotrle, Kamil; Brachňaková, Barbora; Havlíček, Lubomír; Nemec, Ivan; Herchel, Radovan; Hofbauerova, Monika; Halahovets, Yuriy; Šiffalovič, Peter; Čižmár, Erik; Fellner, Ondřej F; Šalitroš, Ivan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 33
• Pages of publication: 14037 - 14045
• a: 15.6483 ± 0.0003 Å
• b: 22.5038 ± 0.0003 Å
• c: 17.2162 ± 0.0004 Å
• α: 90°
• β: 116.119 ± 0.003°
• γ: 90°
• Cell volume: 5443.5 ± 0.2 ų
• Cell temperature: 200 ± 0.2 K
• Ambient diffraction temperature: 200 ± 0.2 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: 0.055
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No