Information card for entry 2004185

Structure parameters

• Common name: sym-Tricyanobenzene
• Chemical name: 1,3,5-Tricyanobenzene
• Formula: C9 H3 N3
• Calculated formula: C9 H3 N3
• SMILES: c1(cc(cc(c1)C#N)C#N)C#N
• Title of publication: 1,3,5-Tricyanobenzene
• Authors of publication: Reddy, D. S.; Panneerselvam, K.; Desiraju, G. R.; Carrell, H. L.; Carrell, C. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2352 - 2354
• a: 13.719 ± 0.002 Å
• b: 7.726 ± 0.001 Å
• c: 3.875 ± 0.001 Å
• α: 90°
• β: 95.5 ± 0.02°
• γ: 90°
• Cell volume: 408.83 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections: 0.1328
• Weighted residual factors for significantly intense reflections: 0.1149
• Goodness-of-fit parameter for all reflections: 0.628
• Goodness-of-fit parameter for significantly intense reflections: 0.611
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No