Information card for entry 4081490

Structure parameters

• Formula: C17 H18 Fe N2 O3
• Calculated formula: C17 H18 Fe N2 O3
• SMILES: C1(=O)NC(=O)C=CN1CCC([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)O
• Title of publication: Metallocene-Modified Uracils: Synthesis, Structure, and Biological Activity
• Authors of publication: Kowalski, Konrad; Skiba, Joanna; Oehninger, Luciano; Ott, Ingo; Solecka, Jolanta; Rajnisz, Aleksandra; Therrien, Bruno
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 20
• Pages of publication: 5766
• a: 10.1451 ± 0.0009 Å
• b: 11.0305 ± 0.0006 Å
• c: 13.9622 ± 0.0011 Å
• α: 90°
• β: 98.566 ± 0.007°
• γ: 90°
• Cell volume: 1545 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.087
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No