Information card for entry 1507640

Structure parameters

• Formula: C21 H23 N3 Si
• Calculated formula: C21 H23 N3 Si
• SMILES: [Si](C#C/C(=C\CCn1nnc2c1cccc2)c1ccccc1)(C)(C)C
• Title of publication: 1,2,3-triazole: unique ligand in promoting iron-catalyzed propargyl alcohol dehydration.
• Authors of publication: Yan, Wuming; Ye, Xiaohan; Akhmedov, Novruz G.; Petersen, Jeffrey L.; Shi, Xiaodong
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 2358 - 2361
• a: 6.3763 ± 0.0007 Å
• b: 10.368 ± 0.0011 Å
• c: 15.3069 ± 0.0016 Å
• α: 77.61 ± 0.002°
• β: 88.579 ± 0.002°
• γ: 86.438 ± 0.002°
• Cell volume: 986.39 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.1834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No