Information card for entry 4027909

Structure parameters

• Formula: C44 H54 N4 Si2
• Calculated formula: C44 H54 N4 Si2
• SMILES: C(#C[Si](C(C)C)(C(C)C)C(C)C)c1c2Nc3nc4cc5ccccc5cc4nc3Nc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2ccccc12
• 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: 7.706 ± 0.005 Å
• b: 23.131 ± 0.014 Å
• c: 45.24 ± 0.03 Å
• α: 90.756 ± 0.012°
• β: 90.191 ± 0.012°
• γ: 94.472 ± 0.012°
• Cell volume: 8039 ± 9 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: 0.2598
• Residual factor for significantly intense reflections: 0.1631
• Weighted residual factors for significantly intense reflections: 0.4158
• Weighted residual factors for all reflections included in the refinement: 0.4694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No