Information card for entry 4130907

Structure parameters

• Formula: C60 H28 B2 F36 N2
• Calculated formula: C60 H28 B2 F36 N2
• Title of publication: Substituent Directed Phototransformations of BN-Heterocycles: Elimination vs Isomerization via Selective B-C Bond Cleavage.
• Authors of publication: Yang, Deng-Tao; Mellerup, Soren K.; Peng, Jin-Bao; Wang, Xiang; Li, Quan-Song; Wang, Suning
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 36
• Pages of publication: 11513 - 11516
• a: 8.8041 ± 0.0002 Å
• b: 16.8557 ± 0.0003 Å
• c: 20.7579 ± 0.0004 Å
• α: 78.709 ± 0.001°
• β: 79.587 ± 0.001°
• γ: 82.468 ± 0.001°
• Cell volume: 2956.43 ± 0.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0967
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No