Information card for entry 1507686

Structure parameters

• Formula: C33 H46 B N5 O2
• Calculated formula: C33 H46 B N5 O2
• SMILES: [BH2-](c1n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)n1nnc(c1C)C(=O)OCC
• 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: 9.396 ± 0.006 Å
• b: 14.79 ± 0.01 Å
• c: 12.381 ± 0.008 Å
• α: 90°
• β: 107.935 ± 0.014°
• γ: 90°
• Cell volume: 1636.9 ± 1.9 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No