Information card for entry 7219590

Structure parameters

• Chemical name: ((1Z)-N-((4-methoxybenzyl)carbamothioyl)ethanehydrazonoyl)ferrocene
• Formula: C21 H23 Fe N3 O S
• Calculated formula: C21 H23 Fe N3 O 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)NCc1cc(OC)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: 7.1685 ± 0.0003 Å
• b: 10.3397 ± 0.0004 Å
• c: 14.596 ± 0.0006 Å
• α: 80.533 ± 0.002°
• β: 81.113 ± 0.001°
• γ: 70.067 ± 0.002°
• Cell volume: 997.53 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No