Information card for entry 7201888

Structure parameters

• Formula: C110 H120 N11 O12
• Calculated formula: C110 H120 N11 O12
• Title of publication: Molecular tubes and capsules : Part III. The first X-ray crystallographic evidence of a cyclic aniline trimer via self-complementary N‒H⋯π interactions: the aniline inclusion both inside and outside the macrocyclic cavity
• Authors of publication: Kato, Shin-ichiro; Nakagaki, Takeshi; Shimasaki, Toshiaki; Shinmyozu, Teruo
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 483
• a: 10.817 ± 0.002 Å
• b: 14.977 ± 0.003 Å
• c: 15.724 ± 0.002 Å
• α: 100.72 ± 0.006°
• β: 91.127 ± 0.008°
• γ: 102.965 ± 0.008°
• Cell volume: 2434.1 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No