Information card for entry 7153725

Structure parameters

• Chemical name: 1-benzyl-10,10-diethyl-6,8-dioxo-6,7,8,10-tetrahydro-1H-imidazo [2',1:3,4][1,4,2]diazaborolo[1,5-c]pyrimidin-4-ium-10-uide
• Formula: C18 H21 B N4 O2
• Calculated formula: C18 H21 B N4 O2
• SMILES: [B]1(N2C(=O)NC(=O)C=C2N2C=CN(C=12)Cc1ccccc1)(CC)CC
• 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: 35.612 ± 0.003 Å
• b: 8.829 ± 0.001 Å
• c: 11.287 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3548.8 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No