Information card for entry 7007641

Structure parameters

• Formula: C19 H21 Fe N3 O4
• Calculated formula: C19 H21 Fe N3 O4
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1c(nc(=O)n(c1)[C@@H]1O[C@@H]([C@@H](O)C1)CO)N)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Ferrocene-modified pyrimidine nucleosides: synthesis, structure and electrochemistry.
• Authors of publication: Song, Haifeng; Li, Xiaohong; Long, Yitao; Schatte, Gabriele; Kraatz, Heinz-Bernhard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 39
• Pages of publication: 4696 - 4701
• a: 11.212 ± 0.0011 Å
• b: 11.573 ± 0.0012 Å
• c: 14.435 ± 0.003 Å
• α: 90°
• β: 106.08 ± 0.007°
• γ: 90°
• Cell volume: 1799.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No