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Information card for entry 4065268
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Coordinates | 4065268.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1,1'-Bis(1-thyminylethyl)ferrocene |
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Formula | C24 H26 Fe N4 O4 |
Calculated formula | C24 H26 Fe N4 O4 |
SMILES | [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)CCN1C(=O)NC(=O)C(=C1)C)CCN1C(=O)NC(=O)C(=C1)C |
Title of publication | 1,1′-Homodisubstituted Ferrocenes Containing Adenine and Thymine Nucleobases: Synthesis, Electrochemistry, and Formation of H-Bonded Arrays |
Authors of publication | Nguyen, Huy V.; Sallustrau, Antoine; Male, Louise; Thornton, Peter J.; Tucker, James H. R. |
Journal of publication | Organometallics |
Year of publication | 2011 |
Journal volume | 30 |
Journal issue | 19 |
Pages of publication | 5284 |
a | 16.758 ± 0.0008 Å |
b | 10.9624 ± 0.0006 Å |
c | 11.9973 ± 0.0006 Å |
α | 90° |
β | 98.978 ± 0.003° |
γ | 90° |
Cell volume | 2177 ± 0.19 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.0298 |
Residual factor for significantly intense reflections | 0.0278 |
Weighted residual factors for significantly intense reflections | 0.0757 |
Weighted residual factors for all reflections included in the refinement | 0.077 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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