Information card for entry 1548904

Structure parameters

• Formula: C27 H32 B2 N Na O5
• Calculated formula: C27 H24 B2 N Na O5
• SMILES: C1(C)(C)O[B](B4OC(C)(C(C)(C)O4)C)(OC1(C)C)[n]1ccc(c2ccccc2)cc1.c1ccco1.[Na+]
• Title of publication: Super electron donors derived from diboron.
• Authors of publication: Zhang, Li; Jiao, Lei
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 2711 - 2722
• a: 14.245 ± 0.002 Å
• b: 17.905 ± 0.002 Å
• c: 11.3809 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2902.8 ± 0.6 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.1286
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.2458
• Weighted residual factors for all reflections included in the refinement: 0.2854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No