Information card for entry 7239144

Structure parameters

• Formula: C44 H36 I2 N6 O4
• Calculated formula: C44 H36 I2 N6 O4
• Title of publication: Synthesis of 2-vinyl-2H-benzotriazoles via NIS-promoted regio/stereoselective addition of 1H-benzotriazole to alkynes
• Authors of publication: Zhang, Zhenhua; Chang, Lina; Wang, Shaozhong; Wang, Huaqin; Yao, Zhu-Jun
• Journal of publication: RSC Advances
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 40
• Pages of publication: 18446
• a: 10.665 ± 0.002 Å
• b: 11.535 ± 0.002 Å
• c: 18.711 ± 0.004 Å
• α: 89.19 ± 0.03°
• β: 82.8 ± 0.03°
• γ: 64.4 ± 0.03°
• Cell volume: 2057.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No