Information card for entry 7111828

Structure parameters

• Formula: C30 H10 F14 Zr
• Calculated formula: C30 H10 F14 Zr
• SMILES: [Zr]123456789([cH]%10[cH]4[cH]3[cH]2[cH]1%10)([cH]1[cH]5[cH]6[cH]7[cH]81)C(=C(c1c9c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(c(F)c1F)F
• Title of publication: Hydrogen activation with perfluorinated organoboranes: 1,2,3-tris(pentafluorophenyl)-4,5,6,7-tetrafluoro-1-boraindene
• Authors of publication: Adrian Y. Houghton; Virve A. Karttunen; Warren E. Piers; Heikki M. Tuononen
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1295
• a: 8.4551 ± 0.0003 Å
• b: 16.9172 ± 0.0005 Å
• c: 17.7991 ± 0.0004 Å
• α: 90°
• β: 94.924 ± 0.002°
• γ: 90°
• Cell volume: 2536.53 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0799
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No