Information card for entry 7160838

Structure parameters

• Formula: C20 H20 N6
• Calculated formula: C20 H20 N6
• Title of publication: Unexpected synthesis of 4,4'-bis(1,2,3-triazole)s from calcium carbide as an acetylene source <i>via</i> a click reaction.
• Authors of publication: Fu, Rugang; Cao, Cheng; Wang, Junke; Wen, Fei; Qiu, Dong; Zong, Yingxiao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 46
• Pages of publication: 10508 - 10513
• a: 8.3739 ± 0.0002 Å
• b: 13.2079 ± 0.0003 Å
• c: 32.2928 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3571.64 ± 0.15 ų
• Cell temperature: 213 ± 0.1 K
• Ambient diffraction temperature: 213 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No