Information card for entry 4131057

Structure parameters

• Formula: C66 H82 N8 O
• Calculated formula: C66 H82 N8 O
• SMILES: N1(C(N(C=C1)c1c(cc(cc1C)C)C)=NN=C1C(=C(C(C(=C1C)C)=C1C(=C(C(=NN=C2N(C=CN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)C(=C1C)C)C)C)C)C)c1c(cc(cc1C)C)C.O(CC)CC
• 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: 19.791 ± 0.002 Å
• b: 15.4136 ± 0.0013 Å
• c: 19.804 ± 0.0019 Å
• α: 90°
• β: 99.842 ± 0.01°
• γ: 90°
• Cell volume: 5952.3 ± 1 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 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: 0.1494
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1915
• Weighted residual factors for all reflections included in the refinement: 0.2383
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No