Information card for entry 7212774

Structure parameters

• Formula: C54 H56
• Calculated formula: C54 H56
• SMILES: CCCCCC.CC1=C(c2ccc(c3ccc(C(=C(c4ccc(c5ccc(C(=C(c6ccc(c7ccc1cc7)cc6)C)C)cc5)cc4)C)C)cc3)cc2)C
• Title of publication: Polymorphism or pseudopolymorphism of a macrocyclic compound: helical structure, layered structure and pseudorotaxane constructed by weak intermolecular interactions
• Authors of publication: Tohaya, Taichi; Katagiri, Kosuke; Katoh, Junya; Masu, Hyuma; Tominaga, Masahide; Azumaya, Isao
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 3493
• a: 14.762 ± 0.009 Å
• b: 15.1 ± 0.009 Å
• c: 22.115 ± 0.013 Å
• α: 77.181 ± 0.012°
• β: 74.946 ± 0.011°
• γ: 62.186 ± 0.009°
• Cell volume: 4181 ± 4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2878
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.1836
• Weighted residual factors for all reflections included in the refinement: 0.2262
• Goodness-of-fit parameter for all reflections included in the refinement: 0.802
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No