Information card for entry 4036087

Structure parameters

• Common name: 3e in manuscript
• Formula: C43 H50 N4 O S Si2
• Calculated formula: C43 H50 N4 O S Si2
• SMILES: [Si](C#Cc1c2nc3c4ccccc4C(=O)c4ccccc4c3nc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nsnc12)(C(C)C)(C(C)C)C(C)C
• Title of publication: Azaacenodibenzosuberones.
• Authors of publication: Brosius, Victor; Müller, Matthias; Borstelmann, Jan; Rominger, Frank; Freudenberg, Jan; Bunz, Uwe H. F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 16.1832 ± 0.0009 Å
• b: 9.6851 ± 0.0005 Å
• c: 26.6042 ± 0.0017 Å
• α: 90°
• β: 103.342 ± 0.005°
• γ: 90°
• Cell volume: 4057.3 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1549
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.1721
• Weighted residual factors for all reflections included in the refinement: 0.2134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No