Information card for entry 7021155

Structure parameters

• Formula: C38 H55 B2 N6 O P
• Calculated formula: C38 H55 B2 N6 O P
• SMILES: P(=O)(c1cn2[B]([N]([B]([n]2n1)(C1CCCCC1)C1CCCCC1)=N#N)(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: 9.5954 ± 0.0013 Å
• b: 11.2785 ± 0.0015 Å
• c: 17.351 ± 0.002 Å
• α: 97.004 ± 0.004°
• β: 97.151 ± 0.004°
• γ: 101.004 ± 0.005°
• Cell volume: 1808.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No