Information card for entry 7243443

Structure parameters

• Formula: C22 H14 Fe N2 S
• Calculated formula: C22 H14 Fe N2 S
• SMILES: [Fe]12345678([c]9(C#Cc%10nsc(n%10)C#Cc%10ccccc%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 11.395 ± 0.0011 Å
• b: 19.7263 ± 0.0018 Å
• c: 7.6124 ± 0.0008 Å
• α: 90°
• β: 92.122 ± 0.006°
• γ: 90°
• Cell volume: 1710 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0499
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No