Information card for entry 2018948

Structure parameters

• Chemical name: 2-[8-(3,5-Dimethylphenyl)naphthalen-1-yl]-1<i>H</i>-imidazole-4,5-dicarbonitrile
• Formula: C23 H16 N4
• Calculated formula: C23 H16 N4
• SMILES: n1c([nH]c(c1C#N)C#N)c1c2c(cccc2ccc1)c1cc(cc(c1)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: 16.7042 ± 0.0014 Å
• b: 7.1632 ± 0.0007 Å
• c: 15.0528 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1801.2 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes