Information card for entry 4025081

Structure parameters

• Formula: C20 H10 N6
• Calculated formula: C20 H10 N6
• SMILES: n1c2nc(c(nc2nc(C#N)c1C#N)c1ccccc1)c1ccccc1
• Title of publication: Pyrazinacenes: Aza Analogues of Acenes
• Authors of publication: Gary J. Richards; Jonathan P. Hill; Navaneetha K. Subbaiyan; Francis D'Souza; Paul A. Karr; Mark R. J. Elsegood; Simon J. Teat; Toshiyuki Mori; Katsuhiko Ariga
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8914 - 8923
• a: 9.0585 ± 0.0018 Å
• b: 6.9906 ± 0.0014 Å
• c: 25.138 ± 0.005 Å
• α: 90°
• β: 92.14 ± 0.03°
• γ: 90°
• Cell volume: 1590.7 ± 0.5 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0628
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No