Information card for entry 7027642

Structure parameters

• Formula: C16 H16 Fe N2 O2
• Calculated formula: C16 H16 Fe N2 O2
• SMILES: [Fe]12345678([c]9(CN%10C(=O)NC(=O)C(=C%10)C)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
• 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: 5.8871 ± 0.0012 Å
• b: 11.597 ± 0.002 Å
• c: 20.262 ± 0.004 Å
• α: 90°
• β: 91.02 ± 0.03°
• γ: 90°
• Cell volume: 1383.1 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections: 0.0933
• Weighted residual factors for significantly intense reflections: 0.084
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No