Information card for entry 4127872

Structure parameters

• Formula: C56 H74 Br6 N6
• Calculated formula: C56 H74 Br6 N6
• SMILES: c1c[n+](c(/C=N/N=C/c2n(cc[n+]2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)n1c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C.Br[Br-]Br.Br[Br-]Br
• Title of publication: Synthesis of Organic Super-Electron-Donors by Reaction of Nitrous Oxide with N-Heterocyclic Olefins.
• Authors of publication: Eymann, Léonard Y M; Varava, Paul; Shved, Andrei M.; Curchod, Basile F. E.; Liu, Yizhu; Planes, Ophélie M; Sienkiewicz, Andrzej; Scopelliti, Rosario; Fadaei Tirani, Farzaneh; Severin, Kay
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 43
• Pages of publication: 17112 - 17116
• a: 12.0287 ± 0.0006 Å
• b: 12.3634 ± 0.0006 Å
• c: 12.9443 ± 0.0007 Å
• α: 69.42 ± 0.005°
• β: 63.201 ± 0.005°
• γ: 84.213 ± 0.004°
• Cell volume: 1604.77 ± 0.17 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0326
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No