Information card for entry 4025084

Structure parameters

• Formula: C32 H28 N10 O2
• Calculated formula: C32 H28 N10 O2
• SMILES: c12nc3Nc4nc(c5ccccc5)c(c5ccccc5)nc4Nc3nc1nc(C#N)c(C#N)n2.O1CCCC1.O1CCCC1
• 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: 16.414 ± 0.003 Å
• b: 24.064 ± 0.005 Å
• c: 7.5344 ± 0.0015 Å
• α: 90°
• β: 108.78 ± 0.03°
• γ: 90°
• Cell volume: 2817.7 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.1066
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No