Information card for entry 4028097

Structure parameters

• Formula: C36 H48 N2 O2 Si2
• Calculated formula: C36 H48 N2 O2 Si2
• SMILES: [Si](C#Cc1c2Oc3nc4ccccc4nc3Oc2c(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: 8.0198 ± 0.0008 Å
• b: 12.5842 ± 0.0013 Å
• c: 18.2924 ± 0.0019 Å
• α: 88.317 ± 0.003°
• β: 80.352 ± 0.003°
• γ: 72.342 ± 0.003°
• Cell volume: 1733.8 ± 0.3 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: 0.1061
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No