Information card for entry 7716770

Structure parameters

• Formula: C58 H72 B2 F8 Fe N10 O2
• Calculated formula: C58 H72 B2 F8 Fe N10 O2
• 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: 10.9798 ± 0.0001 Å
• b: 11.8879 ± 0.0001 Å
• c: 13.1624 ± 0.0001 Å
• α: 107.344 ± 0.001°
• β: 110.677 ± 0.001°
• γ: 103.158 ± 0.001°
• Cell volume: 1423.71 ± 0.03 ų
• Cell temperature: 89.9 ± 0.3 K
• Ambient diffraction temperature: 90.15 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No