Information card for entry 4027908

Structure parameters

• Formula: C48 H56 N4 Si2
• Calculated formula: C48 H56 N4 Si2
• SMILES: [Si](C#Cc1c2c(c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3c1cc1ccccc1c3)Nc1[n]c3cc4ccccc4cc3[n]c1N2)(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: 7.8787 ± 0.0001 Å
• b: 12.8918 ± 0.0001 Å
• c: 21.5552 ± 0.0002 Å
• α: 93.602 ± 0.001°
• β: 94.672 ± 0.001°
• γ: 95.417 ± 0.001°
• Cell volume: 2166.86 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.107
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No