Information card for entry 2018946

Structure parameters

• Chemical name: 2-(3',5'-Dimethylbiphenyl-2-yl)-1<i>H</i>-imidazole-4,5-dicarbonitrile
• Formula: C19 H14 N4
• Calculated formula: C19 H14 N4
• SMILES: n1c([nH]c(c1C#N)C#N)c1c(c2cc(cc(c2)C)C)cccc1
• 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: 9.771 ± 0.002 Å
• b: 16.807 ± 0.002 Å
• c: 19.692 ± 0.002 Å
• α: 90°
• β: 93.976 ± 0.007°
• γ: 90°
• Cell volume: 3226.1 ± 0.8 ų
• Cell temperature: 134 ± 2 K
• Ambient diffraction temperature: 134 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1275
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes