Information card for entry 1507689

Structure parameters

• Formula: C32 H44 B N5 O
• Calculated formula: C32 H44 B N5 O
• SMILES: O=C1CC[C@H]2N([BH2-]c3n(cc[n+]3c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)N=N[C@@H]12.O=C1CC[C@@H]2N([BH2-]c3n(cc[n+]3c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)N=N[C@H]12
• 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: 15.4372 ± 0.0006 Å
• b: 18.7975 ± 0.0008 Å
• c: 21.1721 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6143.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.822
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No