Information card for entry 4118089

Structure parameters

• Formula: C41 H45 B F10 N O P
• Calculated formula: C41 H45 B F10 N O P
• SMILES: [P+]1(N([B]([C@H]2[C@H]1CCCC2)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)O)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.CCCCC.[P+]1(N([B]([C@@H]2[C@@H]1CCCC2)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)O)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.CCCCC
• Title of publication: N,N-Addition of Frustrated Lewis Pairs to Nitric Oxide: An Easy Entry to a Unique Family of Aminoxyl Radicals
• Authors of publication: Muhammad Sajid; Annika Stute; Allan Jay P. Cardenas; Brooks J. Culotta; Johannes A. M. Hepperle; Timothy H. Warren; Birgitta Schirmer; Stefan Grimme; Armido Studer; Constantin G. Daniliuc; Roland Fröhlich; Jeffrey L. Petersen; Gerald Kehr; Gerhard Erker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 10156 - 10168
• a: 17.4646 ± 0.0002 Å
• b: 10.6452 ± 0.0001 Å
• c: 20.7316 ± 0.0002 Å
• α: 90°
• β: 91.147 ± 0.001°
• γ: 90°
• Cell volume: 3853.53 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• 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: 0.0731
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No