Information card for entry 1503363

Structure parameters

• Formula: C18 H23 B F2 N6
• Calculated formula: C18 H23 B F2 N6
• SMILES: [B]1([n]2n(c(cc2C)C)c2nnc(n3nc(cc3C)C)c(c12)CCCC)(F)F
• Title of publication: Ambient temperature nitrogen-directed difluoroalkynylborane Carboni-Lindsey cycloaddition reactions.
• Authors of publication: Vivat, Jérôme F; Adams, Harry; Harrity, Joseph P. A.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 160 - 163
• a: 10.23 ± 0.0003 Å
• b: 15.6383 ± 0.0005 Å
• c: 11.589 ± 0.0003 Å
• α: 90°
• β: 90.667 ± 0.002°
• γ: 90°
• Cell volume: 1853.88 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0536
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No