Information card for entry 7021156

Structure parameters

• Formula: C80 H132 B6 N6 O8
• Calculated formula: C80 H132 B6 N6 O8
• SMILES: [B]1(n2c3C(=[O]1)O[B]([O]=C1c4c5C(=[O][B](n5n[n]4[B](O1)(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)O[B]([O]=C1c3[n](n2)[B](C2CCCCC2)(O1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1
• Title of publication: Cycloaddition reactions between dicyclohexylboron azide and alkynes.
• Authors of publication: Melen, Rebecca L.; Stephan, Douglas W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 14
• Pages of publication: 4795 - 4798
• a: 10.3184 ± 0.001 Å
• b: 14.6317 ± 0.0015 Å
• c: 15.029 ± 0.0016 Å
• α: 69.271 ± 0.005°
• β: 88.761 ± 0.005°
• γ: 75.3 ± 0.005°
• Cell volume: 2046.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No