Information card for entry 4082013

Structure parameters

• Formula: C27 H57 B10 N5 O
• Calculated formula: C27 H57 B10 N5 O
• SMILES: n1(n[n](c(n1)C)[B]1234[BH]567[BH]89%10[BH]%11%12%13[BH]25([BH]24%11[BH]41[BH]368[BH]9%1224)[BH]7%10%13)CC(=O)c1ccc(cc1)C.[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: 10.18626 ± 0.00015 Å
• b: 13.50136 ± 0.00019 Å
• c: 25.5064 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3507.85 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No