Information card for entry 2244200

Structure parameters

• Chemical name: Bis{3-(3-bromo-4-methoxyphenyl)-5-[6-(1<i>H</i>-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II) methanol disolvate
• Formula: C36 H32 Br2 Fe N12 O4
• Calculated formula: C36 H32 Br2 Fe N12 O4
• SMILES: Brc1c(OC)ccc(c2nn3[Fe]456([n]7n(ccc7)c7[n]4c(ccc7)c4n5nc(n4)c4ccc(OC)c(Br)c4)[n]4n(ccc4)c4[n]6c(ccc4)c3n2)c1.OC.OC
• Title of publication: Crystal structure of bis{3-(3-bromo-4-methoxyphenyl)-5-[6-(1<i>H</i>-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}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
• Pages of publication: 1138 - 1142
• a: 27.4318 ± 0.001 Å
• b: 12.6723 ± 0.0004 Å
• c: 10.6434 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3699.9 ± 0.2 ų
• Cell temperature: 180 ± 0.14 K
• Ambient diffraction temperature: 180 ± 0.14 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes