Information card for entry 4115278

Structure parameters

• Formula: C10 H12 Br Cl F I
• Calculated formula: C10 H12 Br Cl F I
• SMILES: I[C@@]12C[C@]3(F)C[C@@](Cl)(C[C@@](Br)(C3)C1)C2.I[C@]12C[C@@]3(F)C[C@](Cl)(C[C@](Br)(C3)C1)C2
• Title of publication: Pseudotetrahedral Polyhaloadamantanes as Chirality Probes: Synthesis, Separation, and Absolute Configuration
• Authors of publication: Peter R. Schreiner; Andrey A. Fokin; Oliver Lauenstein; Yoshio Okamoto; Tsuneki Wakita; Christopher Rinderspacher; Gregory H. Robinson; Jason K. Vohs; Charles F. Campana
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 13348 - 13349
• a: 12.4234 ± 0.0006 Å
• b: 12.3944 ± 0.0006 Å
• c: 7.8787 ± 0.0003 Å
• α: 90°
• β: 90.012 ± 0.001°
• γ: 90°
• Cell volume: 1213.17 ± 0.09 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0957
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.2187
• Weighted residual factors for all reflections included in the refinement: 0.2226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.321
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No