Information card for entry 4505856

Structure parameters

• Chemical name: 2-mercapto-1-methyl-imidazole.tetraiodoethylene (1/1)
• Formula: C6 H6 I4 N2 S
• Calculated formula: C6 H6 I4 N2 S
• 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: 20.1789 ± 0.0012 Å
• b: 10.7824 ± 0.001 Å
• c: 14.5072 ± 0.0002 Å
• α: 90°
• β: 118.767 ± 0.001°
• γ: 90°
• Cell volume: 2766.9 ± 0.3 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 K
• Number of distinct elements: 5
• 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: 0.0553
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No