Information card for entry 7121838

Structure parameters

• Formula: C H4 Cl3 K N2 O Zn
• Calculated formula: C H4 Cl3 K N2 O Zn
• Title of publication: Smart urea ionic co-crystals with enhanced urease inhibition activity for improved nitrogen cycle management.
• Authors of publication: Casali, Lucia; Mazzei, Luca; Shemchuk, Oleksii; Honer, Kenneth; Grepioni, Fabrizia; Ciurli, Stefano; Braga, Dario; Baltrusaitis, Jonas
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 55
• Pages of publication: 7637 - 7640
• a: 7.422 ± 0.0006 Å
• b: 13.553 ± 0.001 Å
• c: 8.4219 ± 0.0005 Å
• α: 90°
• β: 92.089 ± 0.007°
• γ: 90°
• Cell volume: 846.6 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0523
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.6
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No