Information card for entry 7056027

Structure parameters

• Formula: C12 H18 Cu N4 O4
• Calculated formula: C12 H18 Cu N4 O4
• SMILES: [Cu]12([N](=Cc3c(O1)cccc3)C(C)(C[OH]2)CO)N=N#N.CO
• Title of publication: Green click synthesis of β-hydroxy-1,2,3-triazoles in water in the presence of a Cu(ii)‒azide catalyst: a new function for Cu(ii)‒azide complexes
• Authors of publication: Noshiranzadeh, Nader; Emami, Marzieh; Bikas, Rahman; Kozakiewicz, Anna
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 7
• Pages of publication: 2658
• a: 7.7557 ± 0.0004 Å
• b: 10.0442 ± 0.0005 Å
• c: 10.1321 ± 0.0005 Å
• α: 78.38 ± 0.004°
• β: 78.554 ± 0.005°
• γ: 68.519 ± 0.005°
• Cell volume: 712.65 ± 0.07 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: 0.0444
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No