Information card for entry 7027646

Structure parameters

• Formula: C16 H14 Cl Fe N5
• Calculated formula: C16 H14 Cl Fe N5
• SMILES: [Fe]12345678([c]9(Cn%10c%11nc(nc(c%11nc%10)Cl)N)[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: 10.6304 ± 0.001 Å
• b: 11.3735 ± 0.001 Å
• c: 13.3561 ± 0.0012 Å
• α: 90°
• β: 107.155 ± 0.002°
• γ: 90°
• Cell volume: 1543 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No