Information card for entry 4079860

Structure parameters

• Formula: C20.5 H20 Cl Fe N3 O2
• Calculated formula: C20.5 H20 Cl Fe N3 O2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)Nc1ncnc2cc(OC)c(OC)cc12)[cH]1[cH]5[cH]6[cH]7[cH]81.ClCCl
• Title of publication: Targeting Epidermal Growth Factor Receptor with Ferrocene-Based Kinase Inhibitors
• Authors of publication: Amin, Jahangir; Chuckowree, Irina; Tizzard, Graham J.; Coles, Simon J.; Wang, Minghua; Bingham, John P.; Hartley, John A.; Spencer, John
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 2
• Pages of publication: 509
• a: 7.3835 ± 0.0002 Å
• b: 24.5451 ± 0.0007 Å
• c: 21.2978 ± 0.0006 Å
• α: 90°
• β: 97.577 ± 0.002°
• γ: 90°
• Cell volume: 3826.07 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1158
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.1758
• Weighted residual factors for all reflections included in the refinement: 0.1992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No