Information card for entry 4063261

Structure parameters

• Formula: C39 H11 B2 F20 N
• Calculated formula: C38.006 H3 B2 F20 N
• SMILES: [B]1([N]#CC)(c2c(c(c(c(c2c2c(c(c(c(c12)F)F)F)F)F)F)F)F)c1c(c(c(c(c1B1c2c(c(c(c(c2c2c(c(c(c(c12)F)F)F)F)F)F)F)F)F)F)F)F.c1ccccc1
• Title of publication: Bifunctional Perfluoroaryl Boranes: Synthesis and Coordination Chemistry with Neutral Lewis Base Donors
• Authors of publication: Preston A. Chase; Lee D. Henderson; Warren E. Piers; Masood Parvez; William Clegg; Mark R. J. Elsegood
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 2
• Pages of publication: 349 - 357
• a: 9.8508 ± 0.0006 Å
• b: 12.5539 ± 0.0007 Å
• c: 26.6988 ± 0.0015 Å
• α: 90°
• β: 95.59 ± 0.002°
• γ: 90°
• Cell volume: 3286 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1014
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No