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Information card for entry 4505855
Preview
Coordinates | 4505855.cif |
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Original paper (by DOI) | HTML |
Chemical name | 2-mercapto-1-methyl-imidazole.tetrafluoro-1,4-diiodobenzene (1/1) |
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Formula | C10 H6 F4 I2 N2 S |
Calculated formula | C10 H6 F4 I2 N2 S |
SMILES | Ic1c(F)c(F)c(I)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 | 26.915 ± 0.003 Å |
b | 7.9216 ± 0.0006 Å |
c | 14.263 ± 0.0004 Å |
α | 90° |
β | 105.618 ± 0.001° |
γ | 90° |
Cell volume | 2928.7 ± 0.4 Å3 |
Cell temperature | 298 ± 1 K |
Ambient diffraction temperature | 298 ± 1 K |
Number of distinct elements | 6 |
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 | 0.0563 |
Residual factor for significantly intense reflections | 0.0363 |
Weighted residual factors for significantly intense reflections | 0.0833 |
Weighted residual factors for all reflections included in the refinement | 0.0951 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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