Information card for entry 7716767

Structure parameters

• Formula: C53 H63 Cl2 Fe N11 O12
• Calculated formula: C51 H57 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: 29.8723 ± 0.0012 Å
• b: 14.9781 ± 0.0005 Å
• c: 25.2907 ± 0.0008 Å
• α: 90°
• β: 99.778 ± 0.004°
• γ: 90°
• Cell volume: 11151.4 ± 0.7 ų
• Cell temperature: 100 ± 0.13 K
• Ambient diffraction temperature: 100 ± 0.13 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1339
• Residual factor for significantly intense reflections: 0.1035
• Weighted residual factors for significantly intense reflections: 0.2905
• Weighted residual factors for all reflections included in the refinement: 0.315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No