Information card for entry 1558631

Structure parameters

• Formula: C25 H42 O2
• Calculated formula: C25 H42 O2
• SMILES: OC(=O)CCCCCCCCC#CC#CCCCCCCCCCCCC
• Title of publication: The Crystal Engineering of Radiation-Sensitive Diacetylene Cocrystals and Salts
• Authors of publication: Hall, Amy V.; Yufit, Dimitrii S.; Apperley, D. C.; Senak, Larry; Musa, Osama; Hood, David K.; Steed, Jonathan W.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 4.5738 ± 0.0003 Å
• b: 5.3909 ± 0.0003 Å
• c: 46.647 ± 0.003 Å
• α: 88.6499 ± 0.0015°
• β: 88.5073 ± 0.0014°
• γ: 81.4017 ± 0.0014°
• Cell volume: 1136.63 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1772
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No