Information card for entry 2237021

Structure parameters

• Chemical name: 1-[(1<i>Z</i>)-1-Ferrocenylethylidene]thiocarbonohydrazide
• Formula: C13 H16 Fe N4 S
• Calculated formula: C13 H16 Fe N4 S
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C(=N/NC(=S)NN)C)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: 1-[(<i>Z</i>)-1-Ferrocenylethylidene]thiocarbonohydrazide
• Authors of publication: Asiri, Abdullah M.; Arshad, Muhammad Nadeem; Ishaq, Muhammad; Alamry, Khalid A.; Shafiq, Muhammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: m1439
• a: 6.456 ± 0.0002 Å
• b: 13.0664 ± 0.0003 Å
• c: 15.8559 ± 0.0004 Å
• α: 90°
• β: 91.028 ± 0.002°
• γ: 90°
• Cell volume: 1337.34 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes