Information card for entry 7219591

Structure parameters

• Chemical name: ((1Z)-N-((2-fluorobenzyl)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[cH]5[cH]6[cH]7[c]81/C(=N/NC(=S)NCc1c(F)cccc1)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: 18.8634 ± 0.0013 Å
• b: 7.1602 ± 0.0005 Å
• c: 27.7613 ± 0.0018 Å
• α: 90°
• β: 92.83 ± 0.004°
• γ: 90°
• Cell volume: 3745 ± 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: 0.0609
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No