Information card for entry 7025472

Structure parameters

• Formula: C12 H4 B F5 O2
• Calculated formula: C12 H4 B F5 O2
• SMILES: Fc1c(c(F)c(F)c(F)c1F)B1Oc2c(O1)cccc2
• Title of publication: Probing substituent effects on the activation of H(2) by phosphorus and boron frustrated Lewis pairs.
• Authors of publication: Neu, Rebecca C.; Ouyang, Eva Y.; Geier, Stephen J.; Zhao, Xiaoxi; Ramos, Alberto; Stephan, Douglas W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 18
• Pages of publication: 4285 - 4294
• a: 7.4706 ± 0.0008 Å
• b: 6.0946 ± 0.0006 Å
• c: 23.464 ± 0.003 Å
• α: 90°
• β: 92.603 ± 0.006°
• γ: 90°
• Cell volume: 1067.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0717
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No