Information card for entry 1550996

Structure parameters

• Formula: C64 H76 N8 O
• Calculated formula: C64 H76 N8 O
• SMILES: O1CCCC1.N1(C(N(C=C1)c1c(cc(cc1C)C)C)=N[N]c1c(cc(cc1C)CCc1cc(c([N]N=C2N(C=CN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)c(c1)C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Synthesis of aminyl biradicals by base-induced Csp3‒Csp3 coupling of cationic azo dyes
• Authors of publication: Liu, Yizhu; Varava, Paul; Fabrizio, Alberto; Eymann, Léonard Y. M.; Tskhovrebov, Alexander G.; Planes, Ophélie Marie; Solari, Euro; Fadaei-Tirani, Farzaneh; Scopelliti, Rosario; Sienkiewicz, Andrzej; Corminboeuf, Clémence; Severin, Kay
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 12.8101 ± 0.0009 Å
• b: 22.708 ± 0.0015 Å
• c: 23.9152 ± 0.0016 Å
• α: 91.897 ± 0.005°
• β: 104.054 ± 0.006°
• γ: 98.399 ± 0.006°
• Cell volume: 6659.1 ± 0.8 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1845
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.2388
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No