Information card for entry 4025895

Structure parameters

• Formula: C21 H13 N3
• Calculated formula: C21 H13 N3
• SMILES: n1(nnc(c1)C#CC#CC#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: 10.8926 ± 0.001 Å
• b: 20.067 ± 0.0019 Å
• c: 7.3933 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1616 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No