Information card for entry 1529885

Structure parameters

• Formula: C32 H22 N6
• Calculated formula: C32 H22 N6
• SMILES: c1(c2ccccc2)n[n+](c2c(cc3c(c2)N(c2ccccc2)N=C(c2ccccc2)[N-]3)n1)c1ccccc1
• Title of publication: Tetraphenylhexaazaanthracenes: 16π Weakly Antiaromatic Species with Singlet Ground States.
• Authors of publication: Constantinides, Christos P.; Zissimou, Georgia A.; Berezin, Andrey A.; Ioannou, Theodosia A.; Manoli, Maria; Tsokkou, Demetra; Theodorou, Eleni; Hayes, Sophia C.; Koutentis, Panayiotis A.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 16
• Pages of publication: 4026 - 4029
• a: 13.4407 ± 0.0011 Å
• b: 21.762 ± 0.002 Å
• c: 8.4346 ± 0.0008 Å
• α: 90°
• β: 99.174 ± 0.009°
• γ: 90°
• Cell volume: 2435.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1282
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.2166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No