Information card for entry 2237512

Structure parameters

• Chemical name: Diaquabis{5-(pyridin-2-yl-κ<i>N</i>)-3-[4-(pyridin-4-yl)phenyl]-1<i>H</i>-1,2,4-triazol-1-ido-κ<i>N</i>^1^}iron(II)
• Formula: C36 H28 Fe N10 O2
• Calculated formula: C36 H28 Fe N10 O2
• SMILES: [OH2][Fe]12([OH2])(n3nc(nc3c3[n]2cccc3)c2ccc(cc2)c2ccncc2)n2nc(nc2c2[n]1cccc2)c1ccc(cc1)c1ccncc1
• Title of publication: Diaquabis{5-(pyridin-2-yl-κ<i>N</i>)-3-[4-(pyridin-4-yl)phenyl]-1<i>H</i>-1,2,4-triazol-1-ido-κ<i>N</i>^1^}iron(II)
• Authors of publication: Li, Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: m168
• a: 13.1965 ± 0.0017 Å
• b: 12.0279 ± 0.0016 Å
• c: 9.9006 ± 0.0013 Å
• α: 90°
• β: 100.998 ± 0.001°
• γ: 90°
• Cell volume: 1542.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1838
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes