Information card for entry 2102071

Structure parameters

• Common name: (C60)4(twin-TDAS)3
• Formula: C252 N12 S18
• Calculated formula: C252 N12 S18
• SMILES: s1nc2SSc3nsnc3SSc2n1.s1nc2SSc3nsnc3SSc2n1.S1Sc2nsnc2SSc2nsnc12.c12c3c4c5c6c1c1c7c8c9c%10c1c2c1c2c3c3c4c4c%11c5c5c6c7c6c7c5c5c%11c%11c%12c%13c5c7c5c(c86)c6c9c7c%10c1c1c2c2c3c(c3c2c2c1c7c1c2c(c%123)c%13c5c61)c4%11.c12c3c4c5c6c2c2c7c1c1c8c9c%10c%11c%12c8c7c7c8c2c2c6c6c5c5c%13c%14c%15c5c4c4c3c1c9c1c4c%15c3c1c%10c1c%11c4c(c%127)c5c8c2c2c6c%13c6c7c%14c3c1c7c4c5c26.c12c3c4c5c6c2c2c7c1c1c8c9c%10c%11c%12c8c7c7c8c2c2c6c6c5c5c%13c%14c%15c5c4c4c3c1c9c1c4c%15c3c1c%10c1c%11c4c(c%127)c5c8c2c2c6c%13c6c7c%14c3c1c7c4c5c26.c12c3c4c5c6c2c2c7c1c1c8c9c%10c%11c%12c8c7c7c8c2c2c6c6c5c5c%13c%14c%15c5c4c4c3c1c9c1c4c%15c3c1c%10c1c%11c4c(c%127)c5c8c2c2c6c%13c6c7c%14c3c1c7c4c5c26
• Title of publication: Novel infinite three-dimensional network of neutral fullerene molecules in (C~60~)~8~(twin-TDAS)~6~
• Authors of publication: Penicaud, Alain; Boubekeur, Kamal; Kotov, Alexander I.; Yagubskii, Eduard B.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 497 - 500
• a: 18.8492 ± 0.001 Å
• b: 18.8492 ± 0.001 Å
• c: 18.8492 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6697 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 197
• Hermann-Mauguin space group symbol: I 2 3
• Hall space group symbol: I 2 2 3
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections: 0.1162
• Weighted residual factors for significantly intense reflections: 0.1045
• Goodness-of-fit parameter for all reflections: 0.56
• Goodness-of-fit parameter for significantly intense reflections: 0.613
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes