Information card for entry 7216954

Structure parameters

• Formula: C38 H30 O4
• Calculated formula: C38 H30 O4
• SMILES: OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.c1ccco1.c1ccco1
• Title of publication: Inclusion by a diol host compound: structure and dynamics of volatile guest exchange
• Authors of publication: Caira, Mino R.; Nassimbeni, Luigi R.; Toda, Fumio; Vujovic, Dejana
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 11
• Pages of publication: 2119
• a: 8.3054 ± 0.0002 Å
• b: 15.3908 ± 0.0004 Å
• c: 11.452 ± 0.0003 Å
• α: 90°
• β: 94.892 ± 0.001°
• γ: 90°
• Cell volume: 1458.54 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1043
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No