Information card for entry 7716769

Structure parameters

• Formula: C57 H69 Cl2 Fe N9 O8
• Calculated formula: C57 H69 Cl2 Fe N9 O8
• 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: 14.58967 ± 0.00013 Å
• b: 15.0256 ± 0.00017 Å
• c: 25.1896 ± 0.0003 Å
• α: 90°
• β: 96.9658 ± 0.001°
• γ: 90°
• Cell volume: 5481.27 ± 0.1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90.15 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: 0.0416
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No