Information card for entry 1551504

Structure parameters

• Formula: C61.5 H F S3
• Calculated formula: C61.5 F S3
• SMILES: c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%11c2c2c7c3c3c8c4c4c9c5c1c1c6c2c3c41.S=C=S.S=C=S.F
• Title of publication: The dipolar endofullerene HF@C60
• Authors of publication: Andrea Krachmalnicoff; Richard Bounds; Salvatore Mamone; Shamim Alom; Maria Concistre; Benno Meier; Karel Kouril; Mark E. Light; Mark R. Johnson; Stephane Rols; Anthony J. Horsewill; Anna Shugai; Urmas Nagel; Toomas Room; Marina Carravetta; Malcolm H. Levitt; Richard J. Whitby
• Journal of publication: Nature Chemistry
• Year of publication: 2016
• Journal volume: 8
• Pages of publication: 953 - 957
• a: 9.8867 ± 0.0006 Å
• b: 25.51 ± 0.0012 Å
• c: 24.7353 ± 0.0014 Å
• α: 90°
• β: 90.22 ± 0.02°
• γ: 90°
• Cell volume: 6238.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1682
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.2368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No