Information card for entry 4102929

Structure parameters

• Common name: EMS-VIII-007C
• Chemical name: bertozzi04
• Formula: C24 H20 F4 O2
• Calculated formula: C24 H20 F4 O2
• SMILES: C\1(=C\2C(=O)c3ccccc3CCCC2(F)F)C(=O)c2ccccc2CCCC1(F)F
• Title of publication: Difluorobenzocyclooctyne: Synthesis, Reactivity, and Stabilization by β-Cyclodextrin
• Authors of publication: Ellen M. Sletten; Hitomi Nakamura; John C. Jewett; Carolyn R. Bertozzi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 11799 - 11805
• a: 7.5863 ± 0.0004 Å
• b: 8.9598 ± 0.0005 Å
• c: 14.6268 ± 0.0008 Å
• α: 91.07 ± 0.003°
• β: 96.218 ± 0.002°
• γ: 104.754 ± 0.003°
• Cell volume: 954.66 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No