Information card for entry 4082011

Structure parameters

• Formula: C37 H90 B10 N6
• Calculated formula: C37 H90 B10 N6
• SMILES: n1(nnnc1C(C)(C)C)[B]1234[BH]56[BH]781[BH]195[BH]526[BH]269[BH]981[BH]137[BH]452[BH]691.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Borylated Tetrazoles from Cycloaddition of Azide Anions to Nitrilium Derivatives ofcloso-Decaborate Clusters
• Authors of publication: Mindich, Aleksey L.; Bokach, Nadezhda A.; Kuznetsov, Maxim L.; Starova, Galina L.; Zhdanov, Andrey P.; Zhizhin, Konstantin Yu.; Miltsov, Serguei A.; Kuznetsov, Nikolay T.; Kukushkin, Vadim Yu.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 21
• Pages of publication: 6576
• a: 17.7678 ± 0.0002 Å
• b: 15.11045 ± 0.00015 Å
• c: 18.425 ± 0.0002 Å
• α: 90°
• β: 104.971 ± 0.0012°
• γ: 90°
• Cell volume: 4778.83 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No