Information card for entry 1553624

Structure parameters

• Formula: C14 H8 Br3 N3
• Calculated formula: C14 H8 Br3 N3
• Title of publication: Regioselective Zn(OAc)2-catalyzed azide‒alkyne cycloaddition in water: the green click-chemistry
• Authors of publication: Morozova, Maria A.; Yusubov, Mekhman S.; Kratochvil, Bohumil; Eigner, Václav; Bondarev, Alexander A.; Yoshimura, Akira; Saito, Akio; Zhdankin, Viktor V.; Trusova, Marina E.; Postnikov, Pavel S.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 978
• a: 16.2913 ± 0.0007 Å
• b: 10.0932 ± 0.0004 Å
• c: 19.7897 ± 0.0008 Å
• α: 90°
• β: 112.895 ± 0.0012°
• γ: 90°
• Cell volume: 2997.7 ± 0.2 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 4
• 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: 0.0659
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No