Information card for entry 4025887

Structure parameters

• Chemical name: 1-benzyl-4-(phenylethynyl)-4,5-dihydro-1H-1,2,3-triazole
• Formula: C17 H13 N3
• Calculated formula: C17 H13 N3
• SMILES: n1(nnc(c1)C#Cc1ccccc1)Cc1ccccc1
• 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: 5.7277 ± 0.0008 Å
• b: 14.2042 ± 0.0018 Å
• c: 16.811 ± 0.002 Å
• α: 90°
• β: 93.6141 ± 0.0018°
• γ: 90°
• Cell volume: 1365 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• 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: 0.0609
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No