Information card for entry 1001668

Structure parameters

• Chemical name: Carbon cyclo-octasulfur (76.6/6)
• Formula: C76.039 S48
• Calculated formula: C76.59 S48
• SMILES: S1SSSSSSS1.S1SSSSSSS1.S1SSSSSSS1.S1SSSSSSS1.S1SSSSSSS1.S1SSSSSSS1.c12c3c4c5c6c7c3c3c8c1c1c9c%10c2c2c4c4c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%17c%14c%14c%12c(c%12c%14c%21c%14c%20c%17c%20c(c%21c8c1c1c8c%21c(c%18c%18c%16c%16c%21c%15c%13c%13c%11c2c2c%13c%21c%11c%16c(c8%18)c1c9c%11c%102)c%19%20)c3c%17c7c%14c6%12)c54
• Title of publication: Preparation and Crystal Structure of C76(S8)6: A First Step towards the Crystallography of Higher Fullerenes
• Authors of publication: Michel, R H; Kappes, M M; Adelmann, P; Roth, G
• Journal of publication: Angewandte Chemie (German Edition)
• Year of publication: 1994
• Journal volume: 106
• Pages of publication: 1742 - 1746
• a: 10.41 ± 0.003 Å
• b: 20.5 ± 0.006 Å
• c: 19.48 ± 0.005 Å
• α: 90°
• β: 98.8 ± 0.1°
• γ: 90°
• Cell volume: 4108.2 ų
• Number of distinct elements: 2
• Space group number: 8
• Hermann-Mauguin space group symbol: C 1 m 1
• Hall space group symbol: C -2y
• Residual factor for all reflections: 0.0634
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No