Information card for entry 7104940

Structure parameters

• Formula: C127 H52 O3
• Calculated formula: C127 H52 O3
• SMILES: C(c1cc(cc(c1OC)C)c1c2ccccc2cc2ccccc12)(c1cc(cc(c1OC)C)c1c2ccccc2cc2ccccc12)c1cc(cc(c1OC)C)c1c2ccccc2cc2ccccc12.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c8c8c%10c%11c%12c8c8c%13c%14c%12c%12c%15c%14c%14c%16c%17c%18c%14c%14c%19c%20c%18c(c2c%20c1c1c6c2c(c%12c%11c2c7c5%10)c(c%191)c%15%14)c1c%17c(c4c31)c(c%13%16)c98
• Title of publication: Inclusion of C60 into the hexagonal columnar space formed by intra- and intermolecular CH...pi interactions.
• Authors of publication: Kobayashi, Junji; Domoto, Yuya; Kawashima, Takayuki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal issue: 41
• Pages of publication: 6186 - 6188
• a: 15.1037 ± 0.001 Å
• b: 15.1037 ± 0.001 Å
• c: 19.399 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3832.4 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No