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Information card for entry 7027644
Preview
Coordinates | 7027644.cif |
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Original paper (by DOI) | HTML |
Formula | C16 H14 Cl Fe N5 |
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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 Å3 |
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 |
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