Information card for entry 2243599

Structure parameters

• Chemical name: {<i>N</i>^1^,<i>N</i>^3^-Bis[(1-benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methylidene]-2,2-dimethylpropane-1,3-diamine}bis(thiocyanato-κ<i>N</i>)iron(II)
• Formula: C27 H28 Fe N10 S2
• Calculated formula: C27 H28 Fe N10 S2
• SMILES: [Fe]123([N](CC(C)(C)C[N]2=Cc2[n]3nn(c2)Cc2ccccc2)=Cc2[n]1nn(c2)Cc1ccccc1)(N=C=S)N=C=S
• Title of publication: Crystal structure of {<i>N</i>^1^,<i>N</i>^3^-bis[(1-benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methylidene]-2,2-dimethylpropane-1,3-diamine}bis(thiocyanato-κ<i>N</i>)iron(II)
• Authors of publication: Znovjyak, Kateryna; Seredyuk, Maksym; Malinkin, Sergey O.; Shova, Sergiu; Soliev, Lutfullo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 10
• Pages of publication: 1661 - 1664
• a: 8.9656 ± 0.0005 Å
• b: 12.506 ± 0.0006 Å
• c: 14.2311 ± 0.0007 Å
• α: 67.552 ± 0.005°
• β: 85.106 ± 0.004°
• γ: 84.087 ± 0.004°
• Cell volume: 1465.06 ± 0.14 ų
• Cell temperature: 250 ± 0.1 K
• Ambient diffraction temperature: 250 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes