Information card for entry 1548376

Structure parameters

• Formula: C32 H13 B Cl3 F15 N2 O
• Calculated formula: C32 H13 B Cl3 F15 N2 O
• SMILES: ClC(Cl)Cl.Fc1c(c(F)c(F)c(F)c1F)[B](NC(=O)c1c[n+](Cc2ccccc2)ccc1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Reactions of biologically inspired hydride sources with B(C6F5)3
• Authors of publication: Lewis C. Wilkins; Nicolo Santi; Louis Y. P. Luk; Rebecca L. Melen
• Journal of publication: Philosophical Transactions of the Royal Society A
• Year of publication: 2017
• Journal volume: 375
• Pages of publication: 1 - 12
• a: 12.5821 ± 0.0009 Å
• b: 12.6326 ± 0.0008 Å
• c: 12.9076 ± 0.0008 Å
• α: 88.937 ± 0.005°
• β: 79.854 ± 0.005°
• γ: 66.759 ± 0.006°
• Cell volume: 1852.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No