Information card for entry 2201807

Structure parameters

• Chemical name: (3,4),(6,7)Dibenzo-9,10-dicyanotriquinacene
• Formula: C20 H12 N2
• Calculated formula: C20 H12 N2
• SMILES: C1=C([C@H]2c3c([C@H]4c5c([C@@H]1[C@@]24C#N)cccc5)cccc3)C#N.C1=C([C@@H]2c3c([C@@H]4c5c([C@H]1[C@]24C#N)cccc5)cccc3)C#N
• Title of publication: (3,4),(6,7)Dibenzo-9,10-dicyanotriquinacene
• 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: 4
• Pages of publication: o522 - o523
• a: 9.528 ± 0.004 Å
• b: 12.401 ± 0.006 Å
• c: 12.265 ± 0.006 Å
• α: 90°
• β: 97.73 ± 0.04°
• γ: 90°
• Cell volume: 1436 ± 1.2 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 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: 0.1468
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.2165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes