Information card for entry 1572104

Structure parameters

• Formula: C60 H78 Na2 O6
• Calculated formula: C60 H78 Na2 O6
• Title of publication: Understanding and tuning the electronic structure of pentalenides.
• Authors of publication: Jenek, Niko A.; Helbig, Andreas; Boyt, Stuart M.; Kaur, Mandeep; Sanderson, Hugh J.; Reeksting, Shaun B.; Kociok-Köhn, Gabriele; Helten, Holger; Hintermair, Ulrich
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 32
• Pages of publication: 12765 - 12779
• a: 11.56222 ± 0.00007 Å
• b: 12.72345 ± 0.00007 Å
• c: 18.05699 ± 0.0001 Å
• α: 90°
• β: 93.4414 ± 0.0005°
• γ: 90°
• Cell volume: 2651.6 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0448
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No