Information card for entry 7156400

Structure parameters

• Chemical name: 7,7-diethyl-8-methyl-7,8-dihydroimidazo[2',1':3,4][1,4,2]-diazaborinino[1,6,5-gh]purin-11-ium-7-uide
• Formula: C13 H17 B N6
• Calculated formula: C13 H17 B N6
• Title of publication: Purine-substituted imidazolium mesomeric betaines and their tautomeric N-heterocyclic carbenes. Formation of a cyclic borane adduct.
• Authors of publication: Zhang, Jiaxi; Hübner, Eike G; Namyslo, Jan C.; Nieger, Martin; Schmidt, Andreas
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 36
• Pages of publication: 6801 - 6808
• a: 7.2834 ± 0.0004 Å
• b: 7.5733 ± 0.0004 Å
• c: 12.2004 ± 0.0007 Å
• α: 92.486 ± 0.002°
• β: 94.926 ± 0.002°
• γ: 96.678 ± 0.002°
• Cell volume: 664.96 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No