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Information card for entry 1546564
Preview
Coordinates | 1546564.cif |
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Original paper (by DOI) | HTML |
Chemical name | CG-P2-L1-EtOAc N-(2-pyridylmethyl)-2,2-biimidazole |
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Formula | C12 H11 N5 |
Calculated formula | C12 H11 N5 |
SMILES | n1(c(ncc1)c1[nH]ccn1)Cc1ncccc1 |
Title of publication | Competition and selectivity in supramolecular synthesis: structural landscape around 1-(pyridylmethyl)-2,2′-biimidazoles |
Authors of publication | Gunawardana, C. A.; Desper, J.; Sinha, A. S.; Ðaković, M.; Aakeröy, C. B. |
Journal of publication | Faraday Discuss. |
Year of publication | 2017 |
a | 21.5686 ± 0.0012 Å |
b | 5.8077 ± 0.0003 Å |
c | 18.0356 ± 0.001 Å |
α | 90° |
β | 110.13 ± 0.0016° |
γ | 90° |
Cell volume | 2121.2 ± 0.2 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 3 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0479 |
Residual factor for significantly intense reflections | 0.0421 |
Weighted residual factors for significantly intense reflections | 0.1138 |
Weighted residual factors for all reflections included in the refinement | 0.1188 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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