Information card for entry 1571755

Structure parameters

• Formula: C30 H27 Cl Fe N2 O3
• Calculated formula: C30 H27 Cl Fe N2 O3
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]1([cH]5[cH]6[cH]7[cH]81)C(N(C(=O)C#C)c1ccc(c(Cl)c1)OC)C(=O)NCCc1ccccc1
• Title of publication: How does ferrocene correlate with ferroptosis? Multiple approaches to explore ferrocene-appended GPX4 inhibitors as anticancer agents.
• Authors of publication: Li, Wei; Yu, Jing; Wang, Jing; Fan, Xuejing; Xu, Ximing; Wang, Hui; Xiong, Ying; Li, Xinyu; Zhang, Xiaomin; Zhang, Qianer; Qi, Xin; Pigeon, Pascal; Gu, Qing; Bruno-Colmenarez, Julia; Jaouen, Gérard; McGlinchey, Michael J.; Qiu, Xue; You, Shu-Li; Li, Jing; Wang, Yong
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 27
• Pages of publication: 10477 - 10490
• a: 19.7467 ± 0.0005 Å
• b: 13.7604 ± 0.0003 Å
• c: 19.3018 ± 0.0005 Å
• α: 90°
• β: 94.242 ± 0.002°
• γ: 90°
• Cell volume: 5230.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No