Information card for entry 7020441

Structure parameters

• Formula: C19 H18 Fe N2 O S
• Calculated formula: C19 H18 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)C)cc1
• Title of publication: Synthesis, characterization and antitumor activity of new ferrocene incorporated N,N'-disubstituted thioureas.
• Authors of publication: Lal, Bhajan; Badshah, Amin; Altaf, Ataf Ali; Tahir, Muhammad Nawaz; Ullah, Shafiq; Huq, Fazlul
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 48
• Pages of publication: 14643 - 14650
• a: 8.0003 ± 0.0004 Å
• b: 11.0413 ± 0.0006 Å
• c: 19.8358 ± 0.0012 Å
• α: 81.868 ± 0.004°
• β: 80.899 ± 0.003°
• γ: 86.194 ± 0.004°
• Cell volume: 1710.98 ± 0.16 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: 0.1578
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No