Information card for entry 4083258

Structure parameters

• Formula: C27 H59 B10 N3 O2
• Calculated formula: C27 H59 B10 N3 O2
• SMILES: 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(OC)cc1.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: 1,3-Dipolar Cycloaddition of Nitrones to a Nitrile Functionality incloso-Decaborate Clusters: A Novel Reactivity Mode for the Borylated C≡N Group
• Authors of publication: Mindich, Aleksey L.; Bokach, Nadezhda A.; Dolgushin, Fedor M.; Haukka, Matti; Lisitsyn, Leonid A.; Zhdanov, Andrey P.; Zhizhin, Konstantin Yu.; Miltsov, Serguei A.; Kuznetsov, Nikolay T.; Kukushkin, Vadim Yu.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 1716
• a: 8.8362 ± 0.0005 Å
• b: 17.059 ± 0.0008 Å
• c: 23.2056 ± 0.0012 Å
• α: 90°
• β: 97.877 ± 0.002°
• γ: 90°
• Cell volume: 3464.9 ± 0.3 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: 0.0975
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No