Information card for entry 1547139

Structure parameters

• Formula: C50 H54 B2 N4
• Calculated formula: C50 H54 B2 N4
• SMILES: N1(c2c(C)cc(C)cc2C)C2=C(N(c3c(C)cc(C)cc3C)B1c1ccccc1)N(c1c(C)cc(C)cc1C)B(N2c1c(C)cc(C)cc1C)c1ccccc1
• Title of publication: Crystalline Boron-linked Tetraaminoethylene Radical Cations
• Authors of publication: Su, Yuanting; Li, Yongxin; Ganguly, Rakesh; Kinjo, Rei
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 15.662 ± 0.003 Å
• b: 17.724 ± 0.003 Å
• c: 16.037 ± 0.003 Å
• α: 90°
• β: 109.914 ± 0.005°
• γ: 90°
• Cell volume: 4185.6 ± 1.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.1922
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No