Information card for entry 7045146

Structure parameters

• Formula: C26 H24 Fe N2 O S
• Calculated formula: C26 H24 Fe N2 O S
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[c]81c1ccc(NC(=S)NC(=O)c2cc(ccc2)C)cc1C
• Title of publication: Synthesis, spectroscopic investigation, and DFT study of N,N'-disubstituted ferrocene-based thiourea complexes as potent anticancer agents.
• Authors of publication: Asghar, Faiza; Fatima, Saira; Rana, Sadaf; Badshah, Amin; Butler, Ian S.; Tahir, Muhammad Nawaz
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 6
• Pages of publication: 1868 - 1878
• a: 10.4645 ± 0.0007 Å
• b: 10.7912 ± 0.0008 Å
• c: 10.9044 ± 0.0008 Å
• α: 86.572 ± 0.003°
• β: 70.736 ± 0.002°
• γ: 67.142 ± 0.003°
• Cell volume: 1067.83 ± 0.14 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: 0.0382
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No