Information card for entry 4025891

Structure parameters

• Formula: C34 H33 N3 O Si
• Calculated formula: C34 H33 N3 O Si
• SMILES: [Si](OCc1ccc(C#Cc2nnn(c2)Cc2ccccc2)cc1)(c1ccccc1)(c1ccccc1)C(C)(C)C
• Title of publication: Reactions of Terminal Polyynes with Benzyl Azide
• Authors of publication: Thanh Luu; Boris J. Medos; Erin R. Graham; Danielle M. Vallee; Robert McDonald; Michael J. Ferguson; Rik R. Tykwinski
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 8498 - 8507
• a: 45.3 ± 0.008 Å
• b: 10.171 ± 0.0017 Å
• c: 13.213 ± 0.002 Å
• α: 90°
• β: 99.865 ± 0.005°
• γ: 90°
• Cell volume: 5997.8 ± 1.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No