Information card for entry 4117910

Structure parameters

• Formula: C118.5 H56 N4 Ni S Sc2
• Calculated formula: C118.5 H56 N4 Ni S0.9998 Sc1.9996
• Title of publication: Sc2S@Cs(10528)-C72: A Dimetallic Sulfide Endohedral Fullerene with a Non Isolated Pentagon Rule Cage
• Authors of publication: Ning Chen; Christine M. Beavers; Marc Mulet-Gas; Antonio Rodríguez-Fortea; Elias J. Munoz; Yu-Yang Li; Marilyn M. Olmstead; Alan L. Balch; Josep M. Poblet; Luis Echegoyen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 7851 - 7860
• a: 15.1733 ± 0.0004 Å
• b: 15.9533 ± 0.0004 Å
• c: 16.7953 ± 0.0004 Å
• α: 76.032 ± 0.002°
• β: 74.752 ± 0.002°
• γ: 65.31 ± 0.002°
• Cell volume: 3523.49 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No