Information card for entry 4322862

Structure parameters

• Chemical name: barium heptaammine fulleride ammonia (1/1)
• Formula: C60 H24 Ba N8
• Calculated formula: C60 H24 Ba N8
• SMILES: c12c3c4c5c6c7c3c3c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c(c4c1c1c%21c%18c4c1c1c2c3c%10c1c1c%11c%14c%17c41)c1c%20c2c(c%16%19)c3c%15c%13c4c(c9%12)c(c78)c7c6c(c51)c2c3c47.[Ba]([NH3])([NH3])([NH3])([NH3])([NH3])([NH3])([NH3]).N
• Title of publication: Synthesis and Single-Crystal Structure Analysis of [Ba(NH3)7]C60.NH3
• Authors of publication: Klaus Himmel; Martin Jansen
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 3437 - 3439
• a: 12.223 ± 0.002 Å
• b: 12.223 ± 0.002 Å
• c: 21.461 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2776.7 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 160
• Hermann-Mauguin space group symbol: R 3 m :H
• Hall space group symbol: R 3 -2"
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for all reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.0553
• Goodness-of-fit parameter for all reflections: 1.068
• Goodness-of-fit parameter for significantly intense reflections: 1.064
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No