Information card for entry 2244203

Structure parameters

• Chemical name: Bis{3-(3,5-dichlorophenyl)-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: C34 H26 Cl4 Fe N12 O2
• Calculated formula: C34 H26 Cl4 Fe N12 O2
• SMILES: c12c3cccc4[n]3[Fe]35(n1nc(c1cc(cc(c1)Cl)Cl)n2)([n]1cccn41)n1c(c2cccc([n]32)n2ccc[n]52)nc(c2cc(cc(c2)Cl)Cl)n1.CO.CO
• Title of publication: Crystal structure of bis{3-(3,5-dichlorophenyl)-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; Seredyuk, Maksym; Fritsky, Igor O.; Sliva, Tatiana Y.; Amirkhanov, Vladimir M.; Malinkin, Sergey O.; Shova, Sergiu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 12
• a: 10.4669 ± 0.0006 Å
• b: 26.589 ± 0.0016 Å
• c: 12.8313 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3571 ± 0.4 ų
• Cell temperature: 180 ± 0.14 K
• Ambient diffraction temperature: 180.15 K
• Number of distinct elements: 6
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.1395
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes