Information card for entry 4113128

Structure parameters

• Common name: Ba@C74
• Chemical name: endohedral Barium fullerene [74]
• Formula: C122 H56 Ba Co N4
• Calculated formula: C122 Ba Co N4
• Title of publication: The Structure of Ba@C74
• Authors of publication: Andreas Reich; Martin Panthöfer; Hartwig Modrow; Ulrich Wedig; Martin Jansen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 14428 - 14434
• a: 25.169 ± 0.003 Å
• b: 15.018 ± 0.003 Å
• c: 19.429 ± 0.004 Å
• α: 90°
• β: 93.3 ± 0.02°
• γ: 90°
• Cell volume: 7332 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.265
• Residual factor for significantly intense reflections: 0.1309
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for significantly intense reflections: 2.93
• Goodness-of-fit parameter for all reflections included in the refinement: 2.44
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.643 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No