Information card for entry 1529362

Structure parameters

• Formula: C32 H22 N6
• Calculated formula: C32 H22 N6
• SMILES: C1(c2ccccc2)N(c2ccccc2)N=C2C(=CC3C(=C2)N(c2ccccc2)N=C(c2ccccc2)N=3)N=1
• 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: 15.6612 ± 0.0013 Å
• b: 9.6881 ± 0.0008 Å
• c: 16.3377 ± 0.001 Å
• α: 90°
• β: 96.112 ± 0.007°
• γ: 90°
• Cell volume: 2464.8 ± 0.3 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: 0.055
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No