Information card for entry 2211306

Structure parameters

• Formula: C16 H14 N2
• Calculated formula: C16 H14 N2
• SMILES: N#Cc1cc2ccc(cc2cc1C#N)C(C)(C)C
• Title of publication: 6-<i>tert</i>-Butylnaphthalene-2,3-dicarbonitrile
• Authors of publication: Li, Yin-Huai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5935 - o5936
• a: 11.148 ± 0.0002 Å
• b: 7.0072 ± 0.0002 Å
• c: 16.7188 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1306.01 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes