Information card for entry 7116398

Structure parameters

• Formula: C81 H19 N
• Calculated formula: C81 H19 N
• SMILES: C123c4c5c6c1c1c7c8c6c6c9c5c5c%10c4c4c%11C3(c3c%12c%11c%11c%13c4c%10c4c%10c5c9c5c9c6c8c6c8c7c(c7c%12c%12c%11c%11c%13c4c4c%10c5c5c9c6c6c8c7c%12c7c%11c4c5c67)c13)CN(C2)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Switching intermolecular interactions by confinement in carbon nanotubes
• Authors of publication: T. W. Chamberlain; M. A. Lebedeva; W. Abuajwa; M. Suyetin; W. Lewis; E. Bichoutskaia; M. Schroder; A.; N.; Khlobystov'
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 648
• a: 15.499 ± 0.002 Å
• b: 27.568 ± 0.004 Å
• c: 9.7851 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4180.9 ± 1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No