Information card for entry 7027647

Structure parameters

• Formula: C18 H17 Fe N5 O2
• Calculated formula: C18 H17 Fe N5 O2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)Cn1c2c(nc([nH]c2=O)NC(=O)C)nc1)[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: 10.2282 ± 0.0009 Å
• b: 7.1859 ± 0.0006 Å
• c: 22.3765 ± 0.0019 Å
• α: 90°
• β: 102.597 ± 0.002°
• γ: 90°
• Cell volume: 1605.1 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No