Information card for entry 4081491

Structure parameters

• Formula: C17 H15 F Fe N2 O3
• Calculated formula: C17 H15 F Fe N2 O3
• SMILES: C1(=O)NC(=O)C(=CN1CCC(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)F
• 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: 6.8403 ± 0.0007 Å
• b: 11.1697 ± 0.0012 Å
• c: 11.2347 ± 0.0013 Å
• α: 116.487 ± 0.008°
• β: 92.487 ± 0.009°
• γ: 90.037 ± 0.009°
• Cell volume: 767.36 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.141
• Residual factor for significantly intense reflections: 0.1165
• Weighted residual factors for significantly intense reflections: 0.3219
• Weighted residual factors for all reflections included in the refinement: 0.3364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No