Information card for entry 4079861

Structure parameters

• Formula: C26 H25 Fe N3 O3
• Calculated formula: C26 H25 Fe N3 O3
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[c]8([cH]7[cH]6[cH]12)c1ccc(cc1)Nc1c2c(cc(c(c2)OC)OC)ncn1.O
• 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: 17.87 ± 0.006 Å
• b: 7.225 ± 0.002 Å
• c: 17.095 ± 0.006 Å
• α: 90°
• β: 90.046 ± 0.003°
• γ: 90°
• Cell volume: 2207.1 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 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: 0.0448
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No