Information card for entry 1542421

Structure parameters

• Formula: C64 H42 N12
• Calculated formula: C64 H42 N12
• SMILES: c12c(c(c3c(c1)[n+](c1ccccc1)nc(c1ccccc1)n3)c1c3c(cc4c1nc(c1ccccc1)n[n+]4c1ccccc1)N(c1ccccc1)N=C(c1ccccc1)[N-]3)[N-]C(c1ccccc1)=NN2c1ccccc1
• Title of publication: Oxidation of Tetraphenylhexaazaanthracene: Accessing a Scissor Dimer of a 16π Biscyanine.
• Authors of publication: Zissimou, Georgia A.; Constantinides, Christos P.; Manoli, Maria; Pieridou, Galatia K.; Hayes, Sophia C.; Koutentis, Panayiotis A.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 1116
• a: 15.1361 ± 0.0003 Å
• b: 14.6365 ± 0.0003 Å
• c: 22.0466 ± 0.0004 Å
• α: 90°
• β: 98.281 ± 0.002°
• γ: 90°
• Cell volume: 4833.27 ± 0.17 ų
• Cell temperature: 100 ± 0.4 K
• Ambient diffraction temperature: 100 ± 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: 0.045
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No