Information card for entry 7201887

Structure parameters

• Formula: C96 H104 N4 O12
• Calculated formula: C96 H104 N4 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: 12.0793 ± 0.0004 Å
• b: 29.4107 ± 0.0009 Å
• c: 23.5417 ± 0.0008 Å
• α: 90°
• β: 97.9242 ± 0.0009°
• γ: 90°
• Cell volume: 8283.6 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1187
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.1888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No