Information card for entry 4131060

Structure parameters

• Formula: C27 H29 B F4 N4
• Calculated formula: C27 H29 B F4 N4
• SMILES: N(=Nc1n(cc[n+]1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Neutral Aminyl Radicals Derived from Azoimidazolium Dyes.
• Authors of publication: Eymann, Léonard Y M; Tskhovrebov, Alexander G.; Sienkiewicz, Andrzej; Bila, José L; Živković, Ivica; Rønnow, Henrik M; Wodrich, Matthew D.; Vannay, Laurent; Corminboeuf, Clémence; Pattison, Philip; Solari, Euro; Scopelliti, Rosario; Severin, Kay
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 46
• Pages of publication: 15126 - 15129
• a: 14.7646 ± 0.0004 Å
• b: 14.5195 ± 0.0003 Å
• c: 25.3268 ± 0.0004 Å
• α: 90°
• β: 90.462 ± 0.002°
• γ: 90°
• Cell volume: 5429.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.715 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No