Information card for entry 7110615

Structure parameters

• Formula: C79 H13 N
• Calculated formula: C79 H13 N
• SMILES: c12c3c4c5c6c7c4c4c8c9c%10c%11c%12c%13c%14c%15c%16c%12c%12c%11c%11c%17c(c7c%11c4%10)c4c7c%10c(c%11c%18c(c2c5%11)c2c5c%11c%18c%10c%10c%11c(c%16c%11c%10c7c%17c%12%11)c%15c5c5c2c1c(c38)c(c9%13)c%145)c64.N12c3ccccc3C(c3c1cccc3)c1c2cccc1
• Title of publication: Solid state organisation of C60 by inclusion crystallisation with triptycenes†
• Authors of publication: Marc Veen, E.; Feringa, Ben L.; Postma, Peter M.; Jonkman, Harry T.; Spek, Anthony L.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 17
• Pages of publication: 1709
• a: 13.4643 ± 0.0011 Å
• b: 13.4643 ± 0.0011 Å
• c: 12.6983 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1993.6 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 186
• Hermann-Mauguin space group symbol: P 63 m c
• Hall space group symbol: P 6c -2c
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.2438
• Weighted residual factors for all reflections included in the refinement: 0.2717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No