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Information card for entry 7216665
Preview
Coordinates | 7216665.cif |
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Original paper (by DOI) | HTML |
Chemical name | TW-2-13 [2-(2-pyridyl)-imidazole]3, I-(CF2)6-I |
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Formula | C30 H21 F12 I2 N9 |
Calculated formula | C30 H21 F12 I2 N9 |
Title of publication | The structural landscape of heteroaryl-2-imidazoles: competing halogen- and hydrogen-bond interactions |
Authors of publication | Aakeröy, Christer B.; Wijethunga, Tharanga K.; Haj, Mohammad Abul; Desper, John; Moore, Curtis |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 31 |
Pages of publication | 7218 |
a | 5.1393 ± 0.0006 Å |
b | 11.0259 ± 0.0012 Å |
c | 15.2795 ± 0.0017 Å |
α | 92.084 ± 0.003° |
β | 91.221 ± 0.003° |
γ | 100.093 ± 0.003° |
Cell volume | 851.52 ± 0.17 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0391 |
Residual factor for significantly intense reflections | 0.0368 |
Weighted residual factors for significantly intense reflections | 0.1201 |
Weighted residual factors for all reflections included in the refinement | 0.1302 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.257 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/7216665.html
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