Information card for entry 7243448

Structure parameters

• Formula: C11 H7 Br F6 O3
• Calculated formula: C11 H7 Br F6 O3
• SMILES: Brc1c(cccc1C(=O)OC)C(O)(C(F)(F)F)C(F)(F)F
• Title of publication: Trimerization and cyclization of reactive P-functionalities confined within OCO pincers
• Authors of publication: Chinen, Beatrice L.; Hyvl, Jakub; Brayton, Daniel F.; Riek, Matthew M.; Yoshida, Wesley Y.; Chapp, Timothy W.; Rheingold, Arnold L.; Cain, Matthew F.
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 46
• Pages of publication: 28602 - 28613
• a: 13.9233 ± 0.0007 Å
• b: 14.4415 ± 0.0009 Å
• c: 12.9349 ± 0.0007 Å
• α: 90°
• β: 100.826 ± 0.002°
• γ: 90°
• Cell volume: 2554.6 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 0.833
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No