Information card for entry 2008076

Structure parameters

• Chemical name: 2,4,6-Triethyl-1,3,5-benzenetriacetonitrile
• Formula: C18 H21 N3
• Calculated formula: C18 H21 N3
• SMILES: N#CCc1c(c(c(c(c1CC)CC#N)CC)CC#N)CC
• Title of publication: 1,3,5-Tris(cyanomethyl)-2,4,6-triethylbenzene
• Authors of publication: Walsdorff, Christian; Park, Ki-Min; Oh, Jinho; Kim, Kimoon
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 108 - 110
• a: 8.2898 ± 0.0002 Å
• b: 9.752 ± 0.0001 Å
• c: 11.2391 ± 0.0003 Å
• α: 112.131 ± 0.001°
• β: 96.654 ± 0.001°
• γ: 104.437 ± 0.001°
• Cell volume: 792.47 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No