Information card for entry 7134011

Structure parameters

• Formula: C65.5 H11 B N2 S
• Calculated formula: C65.5 H11 B N2 S
• Title of publication: NHC-BH₂-C₆₀H: synthesis, characterization and electrochemical properties of the N-heterocyclic-carbene-stabilized fullerene-borane complex.
• Authors of publication: Yuan, Sheng-Hu; Ma, Shu-Chao; Wu, Jian; Zheng, Xiu-Ying; Xuan, Jun; Li, Fei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 3
• Pages of publication: 528 - 531
• a: 13.8769 ± 0.0002 Å
• b: 13.8769 ± 0.0002 Å
• c: 35.5657 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6848.8 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.197
• Residual factor for significantly intense reflections: 0.1632
• Weighted residual factors for significantly intense reflections: 0.4182
• Weighted residual factors for all reflections included in the refinement: 0.4511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No