Information card for entry 4021970

Structure parameters

• Common name: Ferrocene-Me2Uracil
• Chemical name: 5-(Ferrocenylamino)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione
• Formula: C17 H19 Fe N3 O2
• Calculated formula: C17 H19 Fe N3 O2
• Title of publication: Facile Synthesis and Detailed Characterization of a New Ferrocenyl Uracil Peptide Nucleic Acid Monomer
• Authors of publication: Gilles Gasser; Matthew J. Belousoff; Alan M. Bond; Leone Spiccia
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 7565 - 7573
• a: 6.8464 ± 0.0014 Å
• b: 8.435 ± 0.0017 Å
• c: 26.544 ± 0.005 Å
• α: 90°
• β: 92.16 ± 0.03°
• γ: 90°
• Cell volume: 1531.8 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1047
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1843
• Weighted residual factors for all reflections included in the refinement: 0.2642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.256
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No