Information card for entry 7219588

Structure parameters

• Chemical name: ((1Z)-N-(benzylcarbamothioyl)ethanehydrazonoyl)ferrocene
• Formula: C20 H21 Fe N3 S
• Calculated formula: C20 H21 Fe N3 S
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[c]8([cH]7[cH]6[cH]51)C(=N\NC(=S)NCc1ccccc1)\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: 7.068 ± 0.0004 Å
• b: 10.3127 ± 0.0005 Å
• c: 14.2953 ± 0.0007 Å
• α: 81.736 ± 0.003°
• β: 77.874 ± 0.002°
• γ: 70.655 ± 0.002°
• Cell volume: 958.11 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0366
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No