Information card for entry 2018947

Structure parameters

• Chemical name: 2-(2',4',6'-Trimethylbiphenyl-2-yl)-1<i>H</i>-imidazole-4,5-dicarbonitrile
• Formula: C20 H16 N4
• Calculated formula: C20 H16 N4
• SMILES: [nH]1c(nc(c1C#N)C#N)c1ccccc1c1c(cc(cc1C)C)C
• Title of publication: Biphenyl- and phenylnaphthalenyl-substituted 1<i>H</i>-imidazole-4,5-dicarbonitrile catalysts for the coupling reaction of nucleoside methyl phosphonamidites
• Authors of publication: Bats, Jan W.; Schell, Peter; Engels, Joachim W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: 529 - 533
• a: 12.373 ± 0.001 Å
• b: 10.303 ± 0.002 Å
• c: 13.279 ± 0.002 Å
• α: 90°
• β: 92.578 ± 0.007°
• γ: 90°
• Cell volume: 1691.1 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• 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: 0.0696
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes