Information card for entry 7027648

Structure parameters

• Formula: C21 H24 Fe N6 O3
• Calculated formula: C21 H24 Fe N6 O3
• SMILES: [Fe]12345678([c]9(Cn%10c%11nc([nH]c(=O)c%11nc%10)NC(=O)C)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.CN(C)C=O
• 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: 22.443 ± 0.003 Å
• b: 7.6933 ± 0.0011 Å
• c: 23.913 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4128.8 ± 1 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No