Information card for entry 2236802

Structure parameters

• Chemical name: Tetrabutylammonium 2-[2,5-dimethyl-3-(4-nitrophenyl)-2,3-dihydro- 1,2,4-oxadiazolium-4-yl]nonahydro-<i>closo</i>-decaborate
• Formula: C26 H56 B10 N4 O3
• Calculated formula: C26 H56 B10 N4 O3
• SMILES: [N+](CCCC)(CCCC)(CCCC)CCCC.O1N(C)C([N](=C1C)[B]1234[BH]56[BH]781[BH]195[BH]526[BH]269[BH]981[BH]137[BH]452[BH]691)c1ccc(cc1)N(=O)=O
• Title of publication: Tetrabutylammonium 2-[2,5-dimethyl-3-(4-nitrophenyl)-2,3-dihydro-1,2,4-oxadiazolium-4-yl]nonahydro-<i>closo</i>-decaborate
• Authors of publication: Mindich, Aleksey L.; Pavlishchuk, Anna V.; Bokach, Nadezhda A.; Starova, Galina L.; Zhizhin, Konstantin Yu.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3284 - o3285
• a: 8.7356 ± 0.0004 Å
• b: 15.8691 ± 0.0006 Å
• c: 24.7015 ± 0.001 Å
• α: 90°
• β: 98.206 ± 0.001°
• γ: 90°
• Cell volume: 3389.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0843
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes