Information card for entry 7027643

Structure parameters

• Formula: C15 H15 Fe N3 O
• Calculated formula: C15 H15 Fe N3 O
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)Cn1c(=O)nc(N)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis, structure and redox properties of ferrocenylmethylnucleobases
• Authors of publication: Houlton, Andrew; Isaac, Christian J.; Gibson, Ashleigh E.; Horrocks, Benjamin R.; Clegg, William; Elsegood, Mark R. J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 18
• Pages of publication: 3229
• a: 17.0466 ± 0.0019 Å
• b: 7.3337 ± 0.0008 Å
• c: 10.6368 ± 0.0012 Å
• α: 90°
• β: 105.972 ± 0.003°
• γ: 90°
• Cell volume: 1278.4 ± 0.2 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0668
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.0848
• Goodness-of-fit parameter for all reflections: 1.017
• Goodness-of-fit parameter for significantly intense reflections: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No