Information card for entry 1517990

Structure parameters

• Common name: C60_in_[4]CA
• Formula: C197.82 H137.82 Cl5.46
• Calculated formula: C197.819 H137.819 Cl5.4585
• Title of publication: Molecular recognition in curved π-systems: effects of π-lengthening of tubular molecules on thermodynamics and structures
• Authors of publication: Matsuno, Taisuke; Sato, Sota; Iizuka, Ryosuke; Isobe, Hiroyuki
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 909
• a: 53.108 ± 0.011 Å
• b: 21.244 ± 0.004 Å
• c: 26.197 ± 0.005 Å
• α: 90°
• β: 98.53 ± 0.03°
• γ: 90°
• Cell volume: 29229 ± 10 ų
• Cell temperature: 95 ± 0.2 K
• Ambient diffraction temperature: 95 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1605
• Residual factor for significantly intense reflections: 0.142
• Weighted residual factors for significantly intense reflections: 0.3558
• Weighted residual factors for all reflections included in the refinement: 0.3849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.5
• Diffraction radiation wavelength: 0.96 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No