Information card for entry 2244196

Structure parameters

• Chemical name: Bis{3-(3,4-dimethylphenyl)-5-[6-(1<i>H</i>-pyrazol-1-yl)pyridin-2-yl]-4<i>H</i>-1,2,4-triazol-4-ido}iron(II) methanol disolvate
• Formula: C38 H38 Fe N12 O2
• Calculated formula: C38 H38 Fe N12 O2
• SMILES: c1(ccc(c(c1)C)C)c1nn2c(c3cccc4[n]3[Fe]352([n]2cccn42)n2nc(c4ccc(c(c4)C)C)nc2c2cccc([n]32)n2ccc[n]52)n1.CO.CO
• Title of publication: Crystal structure of bis{3-(3,4-dimethylphenyl)-5-[6-(1<i>H</i>-pyrazol-1-yl)pyridin-2-yl]-4<i>H</i>-1,2,4-triazol-4-ido}iron(II) methanol disolvate
• Authors of publication: Znovjyak, Kateryna; Fritsky, Igor O.; Sliva, Tatiana Y.; Amirkhanov, Vladimir M.; Malinkin, Sergey O.; Shova, Sergiu; Seredyuk, Maksym
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 11
• a: 12.6854 ± 0.001 Å
• b: 26.315 ± 0.002 Å
• c: 10.6511 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3555.5 ± 0.5 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes