Information card for entry 7106000

Structure parameters

• Formula: C54 H30 N10
• Calculated formula: C54 H30 N10
• SMILES: n1c2Nc3cc4C5c6ccccc6C(c6c5cc(Nc5nc(Nc7ccc8C9c%10ccccc%10C(c8c7)c7c9ccc(Nc1c(C#N)cc2C#N)c7)c(C#N)cc5C#N)cc6)c4cc3
• Title of publication: Aromatic single-walled organic nanotubes self-assembled from NH-bridged azacalix[2]triptycene[2]pyridine
• Authors of publication: Min Xue; Chuan-Feng Chen
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 2318
• a: 17.478 ± 0.004 Å
• b: 20.112 ± 0.004 Å
• c: 22.165 ± 0.004 Å
• α: 65.87 ± 0.03°
• β: 80.27 ± 0.03°
• γ: 79.76 ± 0.03°
• Cell volume: 6957 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1775
• Weighted residual factors for all reflections included in the refinement: 0.1946
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No