Information card for entry 7027644

Structure parameters

• Formula: C16 H14 Cl Fe N5
• Calculated formula: C16 H14 Cl Fe N5
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)CNc1nc(c2c(n1)[nH]cn2)Cl)[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: 7.912 ± 0.003 Å
• b: 9.803 ± 0.003 Å
• c: 38.335 ± 0.014 Å
• α: 90°
• β: 92.622 ± 0.008°
• γ: 90°
• Cell volume: 2970.2 ± 1.8 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1502
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No