Information card for entry 4127874

Structure parameters

• Formula: C56 H74 Br N6
• Calculated formula: C56 H74 Br N6
• SMILES: c1(/C=N/N=C/c2n(cc[n+]2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[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: 21.6261 ± 0.0004 Å
• b: 16.5623 ± 0.0003 Å
• c: 15.8057 ± 0.0003 Å
• α: 90°
• β: 109.832 ± 0.002°
• γ: 90°
• Cell volume: 5325.49 ± 0.18 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0401
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No