Information card for entry 7153724

Structure parameters

• Chemical name: 10,10-diethyl-2-(2-hydroxyethyl)-6,8-dioxo-6,7,8,10-tetrahydro-1H-imidazo- [2',1:3,4][1,4,2]diazaborolo[1,5-c]pyrimidin-4-iunm-10-uide
• Formula: C13 H19 B N4 O3
• Calculated formula: C13 H19 B N4 O3
• Title of publication: Zwitterionic borane adducts of N-heterocyclic carbenes from mesomeric betaines of uracil.
• Authors of publication: Zhang, Jiaxi; Pidlypnyi, Nazar; Nieger, Martin; Namyslo, Jan C.; Schmidt, Andreas
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 17
• Pages of publication: 2737 - 2744
• a: 8.6058 ± 0.0004 Å
• b: 7.5126 ± 0.0003 Å
• c: 22.4696 ± 0.0008 Å
• α: 90°
• β: 97.873 ± 0.002°
• γ: 90°
• Cell volume: 1439.01 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.1047
• Residual factor for significantly intense reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.2091
• Weighted residual factors for all reflections included in the refinement: 0.2201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No