Information card for entry 1529363

Structure parameters

• Formula: C34 H26 Cl2 N6
• Calculated formula: C34 H26 Cl2 N6
• SMILES: c1(c2ccccc2)nc2c(cc3c(c2)N(c2ccccc2)N=C(c2ccccc2)[N-]3)n[n+]1c1ccccc1.C(CCl)Cl
• 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: 8.8511 ± 0.0005 Å
• b: 9.8863 ± 0.0004 Å
• c: 16.5742 ± 0.0006 Å
• α: 107.267 ± 0.003°
• β: 92.876 ± 0.004°
• γ: 90.368 ± 0.004°
• Cell volume: 1382.87 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No