Information card for entry 1512164

Structure parameters

• Formula: C31 H49 N Si2
• Calculated formula: C31 H49 N Si2
• SMILES: [Si](C#Cc1n(C)c(c2ccccc12)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)(C(C)C)C(C)C
• Title of publication: Cycloaddition-based Formal C‒H Alkynylation of Isoindoles Leading to the Synthesis of Air-stable Fluorescent 1,3-Dialkynylisoindoles
• Authors of publication: Ohmura, Toshimichi; Kijima, Akihito; Komori, Yusuke; Suginome, Michinori
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 3510
• a: 13.5545 ± 0.0006 Å
• b: 14.3605 ± 0.0006 Å
• c: 16.0482 ± 0.0008 Å
• α: 90°
• β: 91.1723 ± 0.0016°
• γ: 90°
• Cell volume: 3123.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1122
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No