Information card for entry 2016336

Structure parameters

• Chemical name: benzene-1,2,3-tricarbonitrile
• Formula: C9 H3 N3
• Calculated formula: C9 H3 N3
• SMILES: c1(c(c(ccc1)C#N)C#N)C#N
• Title of publication: Weak C—H···N[tripleC hydrogen bonds in the structures of two poly(cyano)-substituted ring systems
• Authors of publication: Jones, Peter G.; Hopf, Henning; Mlynek, Cornelia; Swaminathan, Vijay Narayanan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o723 - o725
• a: 6.7083 ± 0.0012 Å
• b: 7.865 ± 0.0014 Å
• c: 28.811 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1520.1 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes