Information card for entry 4110902

Structure parameters

• Formula: C4 H6 N2 Se
• Calculated formula: C4 H6 N2 Se
• SMILES: [Se]=C1N(C=CN1)C
• Title of publication: Synthesis and Structural Characterization of 1-Mesityl-1,3-dihydro-imidazole-2-selone and Bis(1-mesitylimidazol-2-yl)diselenide: Experimental Evidence That the Selone Is More Stable Than the Selenol Tautomer
• Authors of publication: Victoria K. Landry; Mao Minoura; Keliang Pang; Daniela Buccella; Bryte V. Kelly; Gerard Parkin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 12490 - 12497
• a: 6.682 ± 0.0005 Å
• b: 15.0829 ± 0.0012 Å
• c: 17.919 ± 0.0014 Å
• α: 90°
• β: 96.524 ± 0.001°
• γ: 90°
• Cell volume: 1794.3 ± 0.2 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 4
• 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: 0.0657
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No