Information card for entry 7121837

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: 6.8599 ± 0.001 Å
• b: 7.353 ± 0.0012 Å
• c: 8.4999 ± 0.0011 Å
• α: 90°
• β: 99.069 ± 0.013°
• γ: 90°
• Cell volume: 423.38 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No