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Information card for entry 1542337
Preview
Coordinates | 1542337.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C61 H75 Cl2 N5 O5 |
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Calculated formula | C61 H75 Cl2 N5 O5 |
SMILES | ClCCl.O1CCOCCOCCOCCOc2ccc(c3nc(ccc3)c3nc(c4ccc1cc4)ccc3)cc2.n1(nnc(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C |
Title of publication | High yielding synthesis of 2,2′-bipyridine macrocycles, versatile intermediates in the synthesis of rotaxanes |
Authors of publication | Lewis, J. E. M.; Bordoli, R. J.; Denis, M.; Fletcher, C. J.; Galli, M.; Neal, E. A.; Rochette, E. M.; Goldup, S. M. |
Journal of publication | Chem. Sci. |
Year of publication | 2016 |
Journal volume | 7 |
Journal issue | 5 |
Pages of publication | 3154 |
a | 10.1938 ± 0.0016 Å |
b | 25.558 ± 0.004 Å |
c | 21.504 ± 0.003 Å |
α | 90° |
β | 91.243 ± 0.002° |
γ | 90° |
Cell volume | 5601.2 ± 1.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.1553 |
Residual factor for significantly intense reflections | 0.084 |
Weighted residual factors for significantly intense reflections | 0.2327 |
Weighted residual factors for all reflections included in the refinement | 0.3066 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.865 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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