Information card for entry 2207840

Structure parameters

• Chemical name: N-[4-Ferrocenyl-5-(1H-1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-2-nitrobenzamide
• Formula: C22 H16 Fe N6 O3 S
• Calculated formula: C22 H16 Fe N6 O3 S
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1nc(sc1n1ncnc1)NC(=O)c1ccccc1N(=O)=O)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: <i>N</i>-[4-Ferrocenyl-5-(1<i>H</i>-1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-2-nitrobenzamide
• Authors of publication: Shao, Ling; Zhou, Xin; Hu, Yan; Fang, Jian-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: m49 - m51
• a: 11.9851 ± 0.0015 Å
• b: 28.541 ± 0.004 Å
• c: 13.4467 ± 0.0017 Å
• α: 90°
• β: 111.046 ± 0.002°
• γ: 90°
• Cell volume: 4292.8 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• 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: 0.1226
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes