Information card for entry 4500064

Structure parameters

• Formula: C37 H28 O4
• Calculated formula: C37 H28 O4
• SMILES: C(COc1ccc(cc1)C#C)(COc1ccc(cc1)C#C)(COc1ccc(cc1)C#C)COc1ccc(cc1)C#C
• Title of publication: Weak Interactions in the Crystal Structures of Tetraacetylenes Derived from Pentaerythrityl Tetraphenyl Ether
• Authors of publication: Dominic Laliberté; Thierry Maris; Patrick Eddy Ryan; James D. Wuest
• Journal of publication: Cryst. Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Pages of publication: 1335 - 1340
• a: 13.12 ± 0.0019 Å
• b: 13.12 ± 0.0019 Å
• c: 8.881 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1528.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No