Information card for entry 7243441

Structure parameters

• Formula: C14 H9 Fe I N2 S
• Calculated formula: C14 H9 Fe I N2 S
• SMILES: Ic1nsc(n1)C#C[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Synthesis, structure and in vitro antiproliferative effects of alkyne-linked 1,2,4-thiadiazole hybrids including erlotinib- and ferrocene-containing derivatives
• Authors of publication: Boulhaoua, Mohammed; Pasinszki, Tibor; Torvisco, Ana; Oláh-Szabó, Rita; Bősze, Szilvia; Csámpai, Antal
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 46
• Pages of publication: 28685 - 28697
• a: 12.0436 ± 0.001 Å
• b: 14.8358 ± 0.0012 Å
• c: 7.5107 ± 0.0006 Å
• α: 90°
• β: 91.413 ± 0.004°
• γ: 90°
• Cell volume: 1341.58 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No