Information card for entry 2201793

Structure parameters

• Chemical name: 2,3:9,10-Dibenzotricyclo[5.3.0.0^4,8^]deca-2,5,9-triene-6,7-dicarbonitrile
• Formula: C20 H12 N2
• Calculated formula: C20 H12 N2
• SMILES: [C@H]12c3c([C@@H]4C=C([C@]1([C@@H]4c1c2cccc1)C#N)C#N)cccc3.[C@@H]12c3c([C@H]4C=C([C@@]1([C@H]4c1c2cccc1)C#N)C#N)cccc3
• Title of publication: 2,3:9,10-Dibenzotricyclo[5.3.0.0^4,8^]deca-2,5,9-triene-6,7-dicarbonitrile
• Authors of publication: Jones, Peter G.; Bubenitschek, Peter; Hopf, Henning; Witulski, Bernhard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o220 - o221
• a: 15.834 ± 0.005 Å
• b: 8.196 ± 0.003 Å
• c: 22.849 ± 0.007 Å
• α: 90°
• β: 99.11 ± 0.03°
• γ: 90°
• Cell volume: 2927.8 ± 1.7 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes