Information card for entry 2226273

Structure parameters

• Chemical name: Ferrocene-1-carbaldehyde thiosemicarbazone
• Formula: C12 H13 Fe N3 S
• Calculated formula: C12 H13 Fe N3 S
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]8([cH]7[cH]6[cH]51)/C=N/NC(=S)N
• Title of publication: Ferrocene-1-carbaldehyde thiosemicarbazone
• 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: m679
• a: 5.839 ± 0.0001 Å
• b: 12.7092 ± 0.0003 Å
• c: 16.7675 ± 0.0004 Å
• α: 94.447 ± 0.002°
• β: 97.965 ± 0.002°
• γ: 97.639 ± 0.002°
• Cell volume: 1215.51 ± 0.05 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: 0.0982
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes