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Information card for entry 4505857
Preview
Coordinates | 4505857.cif |
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Original paper (by DOI) | HTML |
Chemical name | 2-mercapto-1-methyl-imidazole.tetrafluoro-1,2-diiodobenzene (1/1) |
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Formula | C10 H6 F4 I2 N2 S |
Calculated formula | C10 H6 F4 I2 N2 S |
SMILES | Ic1c(I)c(F)c(F)c(F)c1F.S=c1[nH]ccn1C |
Title of publication | Noncovalent Interactions in 2-Mercapto-1-methylimidazole Complexes with Organic Iodides |
Authors of publication | Jay, Julie I.; Padgett, Clifford W.; Walsh, Rosa D. B.; Hanks, Timothy W.; Pennington, William T. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2001 |
Journal volume | 1 |
Journal issue | 6 |
Pages of publication | 501 |
a | 7.4978 ± 0.0007 Å |
b | 8.1906 ± 0.0012 Å |
c | 11.6512 ± 0.0012 Å |
α | 83.245 ± 0.004° |
β | 84.695 ± 0.003° |
γ | 86.135 ± 0.003° |
Cell volume | 706.35 ± 0.14 Å3 |
Cell temperature | 298 ± 1 K |
Ambient diffraction temperature | 298 ± 1 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0359 |
Residual factor for significantly intense reflections | 0.0332 |
Weighted residual factors for significantly intense reflections | 0.082 |
Weighted residual factors for all reflections included in the refinement | 0.0844 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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