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Information card for entry 7216669
Preview
Coordinates | 7216669.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | TW-1-M1 2-(2-pyrazinyl)-imidazole, 1,4-diiodotetrafluorobenzene, I-(CF2)4-I |
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Formula | C20 H12 F4 I2 N8 |
Calculated formula | C20 H12 F4 I2 N8 |
SMILES | Ic1c(F)c(c(I)c(c1F)F)F.c1(c2cnccn2)[nH]ccn1.c1(c2cnccn2)[nH]ccn1 |
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 | 11.0717 ± 0.0006 Å |
b | 10.625 ± 0.0006 Å |
c | 10.1858 ± 0.0006 Å |
α | 90° |
β | 108.814 ± 0.002° |
γ | 90° |
Cell volume | 1134.2 ± 0.11 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 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 | 0.0249 |
Residual factor for significantly intense reflections | 0.0219 |
Weighted residual factors for significantly intense reflections | 0.058 |
Weighted residual factors for all reflections included in the refinement | 0.0595 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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