Information card for entry 7219592

Structure parameters

• Chemical name: ((1Z)-N-((4-flourobenzyl)carbamothioyl)ethanehydrazonoyl)ferrocene
• Formula: C20 H20 F Fe N3 S
• Calculated formula: C20 H20 F 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)NCc1ccc(F)cc1)C
• Title of publication: Robustness of thioamide dimer synthon, carbon bonding and thioamide‒thioamide stacking in ferrocene-based thiosemicarbazones
• Authors of publication: Jawaria, Rifat; Hussain, Mazhar; Shafiq, Zahid; Ahmad, Hafiz Badaruddin; Tahir, Muhammad Nawaz; Shad, Hazoor Ahmad; Naseer, Muhammad Moazzam
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 12
• Pages of publication: 2553
• a: 19.0887 ± 0.0009 Å
• b: 7.2037 ± 0.0003 Å
• c: 27.4267 ± 0.0012 Å
• α: 90°
• β: 91.056 ± 0.002°
• γ: 90°
• Cell volume: 3770.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No