Information card for entry 1519530

Structure parameters

• Formula: C38 H40 O4
• Calculated formula: C38 H40 O4
• SMILES: C1(c2ccccc2C(c2ccccc12)(C#Cc1ccccc1)O)(C#Cc1ccccc1)O.C(C)OCC.C(C)OCC
• Title of publication: C38H40O4
• Authors of publication: Butler, Ian. R.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2003
• Pages of publication: 1008
• a: 35.283 ± 0.005 Å
• b: 8.364 ± 0.001 Å
• c: 10.721 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3163.8 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No