Information card for entry 4081503

Structure parameters

• Formula: C30 H24 Fe2 N2 O2
• Calculated formula: C30 H24 Fe2 N2 O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C=C1c2cc(ccc2NC1=O)NC(=O)[c]12[Fe]349%10%11%12%13([cH]1[cH]3[cH]4[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis of Oxindole-Based Bioorganometallic Kinase Inhibitors Incorporating One or More Ferrocene Groups
• Authors of publication: Amin, Jahangir; Chuckowree, Irina S.; Wang, Minghua; Tizzard, Graham J.; Coles, Simon J.; Spencer, John
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 20
• Pages of publication: 5818
• a: 11.8202 ± 0.0006 Å
• b: 13.7547 ± 0.0007 Å
• c: 15.6626 ± 0.0005 Å
• α: 89.296 ± 0.003°
• β: 75.583 ± 0.003°
• γ: 81.601 ± 0.002°
• Cell volume: 2439.1 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1567
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No