Information card for entry 1549437

Structure parameters

• Formula: C13 H12 F3 I
• Calculated formula: C13 H12 F3 I
• SMILES: IC12CC(C1)(C2)Cc1ccc(cc1)C(F)(F)F
• Title of publication: Synthesis and applications of highly functionalized 1-halo-3-substituted bicyclo[1.1.1]pentanes.
• Authors of publication: Caputo, Dimitri F. J.; Arroniz, Carlos; Dürr, Alexander B; Mousseau, James J.; Stepan, Antonia F.; Mansfield, Steven J.; Anderson, Edward A.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 23
• Pages of publication: 5295 - 5300
• a: 5.602 ± 0.0003 Å
• b: 8.9978 ± 0.0005 Å
• c: 13.3874 ± 0.0009 Å
• α: 95.953 ± 0.005°
• β: 98.695 ± 0.005°
• γ: 98.785 ± 0.005°
• Cell volume: 653.64 ± 0.07 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0388
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for all reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9928
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No