Information card for entry 7212773

Structure parameters

• Formula: C48 H42
• Calculated formula: C48 H42
• SMILES: 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: 11.9511 ± 0.0013 Å
• b: 24.458 ± 0.003 Å
• c: 13.2818 ± 0.0014 Å
• α: 90°
• β: 113.4 ± 0.001°
• γ: 90°
• Cell volume: 3563 ± 0.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 2
• 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: 0.1139
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No