Information card for entry 7124742

Structure parameters

• Chemical name: hexakis(carboxyphenyl)dodecadehydrotribenzo[18]annulene 1,2-dichlorobenzene N,N-dimethylformamide solvate
• Formula: C93 H55 Cl6 N O13
• Calculated formula: C93 H55 Cl6 N O13
• Title of publication: Alignment of paired molecules of C60 within a hexagonal platform networked through hydrogen-bonds.
• Authors of publication: Hisaki, Ichiro; Nakagawa, Shoichi; Sato, Hiroyasu; Tohnai, Norimitsu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 63
• Pages of publication: 9781 - 9784
• a: 12.0893 ± 0.0003 Å
• b: 17.1939 ± 0.0004 Å
• c: 24.6711 ± 0.0006 Å
• α: 104.88 ± 0.002°
• β: 90.051 ± 0.0019°
• γ: 98.347 ± 0.0019°
• Cell volume: 4899.8 ± 0.2 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1353
• Residual factor for significantly intense reflections: 0.1254
• Weighted residual factors for significantly intense reflections: 0.3936
• Weighted residual factors for all reflections included in the refinement: 0.4149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.892
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No