Information card for entry 1507688

Structure parameters

• Formula: C34 H38 B F13 N6
• Calculated formula: C34 H38 B F13 N6
• SMILES: [BH2-](c1n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)n1c(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)nnn1
• Title of publication: [3 + 2]-dipolar cycloaddition reactions of an N-heterocyclic carbene boryl azide.
• Authors of publication: Merling, Everett; Lamm, Vladimir; Geib, Steven J.; Lacôte, Emmanuel; Curran, Dennis P.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 2690 - 2693
• a: 8.828 ± 0.004 Å
• b: 14.728 ± 0.007 Å
• c: 30.389 ± 0.015 Å
• α: 90°
• β: 96.38 ± 0.011°
• γ: 90°
• Cell volume: 3927 ± 3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.111
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.2264
• Weighted residual factors for all reflections included in the refinement: 0.2394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.667
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No