Information card for entry 2226276

Structure parameters

• Chemical name: Ferrocene-1-carbaldehyde 4-ethylthiosemicarbazone
• Formula: C14 H17 Fe N3 S
• Calculated formula: C14 H17 Fe N3 S
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[c]81/C=N/NC(=S)NCC
• Title of publication: Ferrocene-1-carbaldehyde 4-ethylthiosemicarbazone
• Authors of publication: Vikneswaran, M. R.; Teoh, Siang Guan; Yeap, Chin Sing; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: m697 - m698
• a: 7.4432 ± 0.0003 Å
• b: 10.6906 ± 0.0005 Å
• c: 18.4616 ± 0.0009 Å
• α: 77.975 ± 0.003°
• β: 83.807 ± 0.003°
• γ: 78.076 ± 0.003°
• Cell volume: 1402.56 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 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: 0.0867
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes