Information card for entry 4134324

Structure parameters

• Common name: Et(CAAC)BeTempo
• Formula: C71 H124 Be2 N5 O3
• Calculated formula: C71 H124 Be2 N5 O3
• SMILES: [Be](=C1C(CC(C)(C)N1c1c(cccc1C(C)C)C(C)C)(CC)CC)=C1C(CC(C)(C)N1c1c(cccc1C(C)C)C(C)C)(CC)CC.[Be](ON1C(CCCC1(C)C)(C)C)(ON1C(CCCC1(C)C)(C)C)ON1C(CCCC1(C)C)(C)C
• Title of publication: A Stable, Crystalline Beryllium Radical Cation.
• Authors of publication: Wang, Guocang; Walley, Jacob E.; Dickie, Diane A.; Pan, Sudip; Frenking, Gernot; Gilliard, Jr, Robert J
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 11.0677 ± 0.0004 Å
• b: 16.9032 ± 0.0006 Å
• c: 18.9507 ± 0.0007 Å
• α: 91.236 ± 0.002°
• β: 91.614 ± 0.002°
• γ: 98.585 ± 0.002°
• Cell volume: 3503 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No