Information card for entry 7130702

Structure parameters

• Formula: C108 H56 Kr N4 Ni
• Calculated formula: C108 H56 Kr N4 Ni
• SMILES: [Kr].c12c3c4c5c6c7c8c9c%10c6c4c4c6c%10c%10c9c9c%11c8c8c7c7c5c5c%12c7c7c8c8c%11c%11c9c9c%10c%10c6c(c14)c1c4c%10c9c6c%11c9c8c7c7c%12c8c(c35)c2c1c1c4c6c9c7c81.[Ni]123n4c5=Cc6[n]1c(=Cc1n2c(c(c1CC)CC)C=c1[n]3c(c(c1CC)CC)C=c4c(c5CC)CC)c(c6CC)CC.c1ccccc1.c1ccccc1
• Title of publication: Synthesis and 83Kr NMR Spectroscopy of Kr@C60
• Authors of publication: Hoffman, Gabriela; Bacanu, George Razvan; Marsden, Elizabeth S.; Walkey, Mark C.; Sabba, Mohamed; Bloodworth, Sally; Tizzard, Graham J.; Levitt, Malcolm H.; Whitby, Richard J.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 14.117 ± 0.0003 Å
• b: 14.3635 ± 0.0004 Å
• c: 17.2002 ± 0.0004 Å
• α: 87.62 ± 0.002°
• β: 75.874 ± 0.002°
• γ: 75.664 ± 0.002°
• Cell volume: 3276.23 ± 0.14 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: 0.0765
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No