Information card for entry 4028101

Structure parameters

• Formula: C40 H50 N2 O2 Si2
• Calculated formula: C40 H50 N2 O2 Si2
• SMILES: [Si](C#Cc1c2Oc3nc4cc5ccccc5cc4nc3Oc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc1)(C(C)C)(C(C)C)C(C)C
• Title of publication: Alkynylated Diazadioxaacenes: Syntheses and Properties
• Authors of publication: Manuel Schaffroth; Benjamin D. Lindner; Vladislav Vasilenko; Frank Rominger; U. H. F. Bunz
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3142 - 3150
• a: 8.4932 ± 0.0012 Å
• b: 17.857 ± 0.003 Å
• c: 25.874 ± 0.004 Å
• α: 87.374 ± 0.004°
• β: 81.836 ± 0.004°
• γ: 78.822 ± 0.004°
• Cell volume: 3810 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1447
• Residual factor for significantly intense reflections: 0.1054
• Weighted residual factors for significantly intense reflections: 0.2381
• Weighted residual factors for all reflections included in the refinement: 0.2597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No