Information card for entry 4126647

Structure parameters

• Formula: C30 H40 F6 N Sb
• Calculated formula: C30 H40 F6 N Sb
• SMILES: [Sb](F)(F)(F)([F-])(F)F.[N+]1(=C(C#Cc2ccccc2)C(CC)(CC)CC1(C)C)c1c(C(C)C)cccc1C(C)C
• Title of publication: A Crystalline Monomeric Allenyl/Propargyl Radical.
• Authors of publication: Hansmann, Max M.; Melaimi, Mohand; Bertrand, Guy
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 11.1422 ± 0.0003 Å
• b: 15.1771 ± 0.0004 Å
• c: 17.5455 ± 0.0005 Å
• α: 90°
• β: 96.155 ± 0.002°
• γ: 90°
• Cell volume: 2949.95 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0308
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.0552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No