Information card for entry 7025473

Structure parameters

• Formula: C21 H9 B F15 O3 P
• Calculated formula: C21 H9 B F15 O3 P
• SMILES: [P]([B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(OC)(OC)OC
• 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: 10.1164 ± 0.0004 Å
• b: 10.9283 ± 0.0004 Å
• c: 10.9799 ± 0.0004 Å
• α: 70.753 ± 0.002°
• β: 87.539 ± 0.002°
• γ: 81.346 ± 0.002°
• Cell volume: 1132.96 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No