Information card for entry 2201525

Structure parameters

• Chemical name: [2.2]basketenoparacyclophane 18,20-dicarbonitrile
• Formula: C22 H18 N2
• Calculated formula: C22 H18 N2
• SMILES: C1C[C@@]23[C@H]4C=C([C@H]5[C@@H]2[C@@]2([C@]5([C@H]4[C@H]32)C#N)C#N)CCc2ccc1cc2.C1C[C@]23[C@@H]4C=C([C@@H]5[C@H]2[C@]2([C@@]5([C@@H]4[C@@H]32)C#N)C#N)CCc2ccc1cc2
• Title of publication: [2.2]Basketenoparacyclophane 18,20-dicarbonitrile
• Authors of publication: Jones, Peter G.; Witulski, Bernhard; Hopf, Henning
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o726 - o728
• a: 6.6094 ± 0.0014 Å
• b: 17.251 ± 0.003 Å
• c: 13.91 ± 0.003 Å
• α: 90°
• β: 97.272 ± 0.016°
• γ: 90°
• Cell volume: 1573.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes