Information card for entry 4027907

Structure parameters

• Formula: C44 H50 Cl2 N4 O4 Si2
• Calculated formula: C44 H50 Cl2 N4 O4 Si2
• SMILES: [Si](C#Cc1c2N3[C@]4(Cl)N(c5ccccc5N5[C@@]4(Cl)N(c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2ccccc12)C(=O)C5=O)C(=O)C3=O)(C(C)C)(C(C)C)C(C)C.[Si](C#Cc1c2N3[C@@]4(Cl)N(c5ccccc5N5[C@]4(Cl)N(c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2ccccc12)C(=O)C5=O)C(=O)C3=O)(C(C)C)(C(C)C)C(C)C
• 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: 13.7684 ± 0.0002 Å
• b: 13.785 ± 0.0002 Å
• c: 14.3419 ± 0.0002 Å
• α: 102.149 ± 0.001°
• β: 114.803 ± 0.001°
• γ: 108.584 ± 0.001°
• Cell volume: 2146.61 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No