Information card for entry 2219708

Structure parameters

• Chemical name: {1-[(3,5-Dimethyl-4<i>H</i>-1,2,4-triazol-4-yl)imino]ethyl}ferrocene
• Formula: C16 H18 Fe N4
• Calculated formula: C16 H18 Fe N4
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81/C(=N\n1c(nnc1C)C)C
• Title of publication: {1-[(3,5-Dimethyl-4<i>H</i>-1,2,4-triazol-4-yl)imino]ethyl}ferrocene
• Authors of publication: Hao, Xin-Qi; Liang, Dong-Song; Liu, Ruo-Yi; Gong, Jun-Fang; Song, Mao-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: m1275
• a: 8.7851 ± 0.0018 Å
• b: 13.271 ± 0.003 Å
• c: 13.035 ± 0.003 Å
• α: 90°
• β: 104.49 ± 0.03°
• γ: 90°
• Cell volume: 1471.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.031
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes