Information card for entry 2016337

Structure parameters

• Chemical name: [2.2]paracyclophane-4,5,12,13-tetracarbonitrile
• Formula: C20 H12 N4
• Calculated formula: C20 H12 N4
• SMILES: C1Cc2c(c(c(cc2)CCc2c(c(c1cc2)C#N)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: 7.0277 ± 0.0006 Å
• b: 15.1197 ± 0.0014 Å
• c: 14.3219 ± 0.0014 Å
• α: 90°
• β: 103.603 ± 0.004°
• γ: 90°
• Cell volume: 1479.1 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes