Information card for entry 7219589

Structure parameters

• Chemical name: ((1Z)-N-((2-chlorobenzyl)carbamothioyl)ethanehydrazonoyl)ferrocene
• Formula: C20 H20 Cl Fe N3 S
• Calculated formula: C20 H20 Cl Fe N3 S
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81/C(=N/NC(=S)NCc1cc(Cl)ccc1)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: 19.7141 ± 0.0014 Å
• b: 7.0263 ± 0.0004 Å
• c: 28.099 ± 0.002 Å
• α: 90°
• β: 90.386 ± 0.002°
• γ: 90°
• Cell volume: 3892.1 ± 0.4 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: 0.0589
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No