Information card for entry 2006873

Structure parameters

• Chemical name: Bis(2-methylbenzylcyanide) Tetracyanobenzene
• Formula: C28 H20 N6
• Calculated formula: C28 H20 N6
• SMILES: N#Cc1cc(C#N)c(cc1C#N)C#N.N#CCc1ccccc1C.N#CCc1ccccc1C
• Title of publication: Bis(2-methylbenzyl cyanide) Tetracyanobenzene
• Authors of publication: Hosomi, Hiroyuki; Ohba, Shigeru; Ito, Yoshikatsu; Nakabayashi, Hironari
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: IUC9700031
• a: 8.387 ± 0.001 Å
• b: 10.78 ± 0.001 Å
• c: 7.206 ± 0.001 Å
• α: 103.4 ± 0.01°
• β: 109.24 ± 0.01°
• γ: 79.12 ± 0.01°
• Cell volume: 593.88 ± 0.13 ų
• Cell temperature: 298 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.063
• Goodness-of-fit parameter for significantly intense reflections: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No