Information card for entry 4027910

Structure parameters

• Formula: C51.75 H56.75 Cl3.08 N4 O4 Si2
• Calculated formula: C51.736 H56.736 Cl3.088 N4 O4 Si2
• SMILES: Cl[C@@]12N3c4c(C#C[Si](C(C)C)(C(C)C)C(C)C)c5c(c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4N4[C@]2(Cl)N(c2c(N1C(=O)C3=O)cc1ccccc1c2)C(=O)C4=O)cccc5.Cl[C@]12N3c4c(C#C[Si](C(C)C)(C(C)C)C(C)C)c5c(c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4N4[C@@]2(Cl)N(c2c(N1C(=O)C3=O)cc1ccccc1c2)C(=O)C4=O)cccc5.C(Cl)Cl.Cc1ccccc1
• Title of publication: Reactions of Large Tetraaza-N,N'-dihydroacenes: Formation of Unexpected Adducts and an Unstable Tetraazahexacene
• Authors of publication: Jens U. Engelhart; Benjamin D. Lindner; Olena Tverskoy; Manuel Schaffroth; Frank Rominger; Uwe H. F. Bunz
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 1249 - 1253
• a: 7.214 ± 0.002 Å
• b: 21.153 ± 0.006 Å
• c: 33.108 ± 0.009 Å
• α: 90°
• β: 95.674 ± 0.007°
• γ: 90°
• Cell volume: 5027 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.1717
• Residual factor for significantly intense reflections: 0.1494
• Weighted residual factors for significantly intense reflections: 0.3649
• Weighted residual factors for all reflections included in the refinement: 0.3782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No