Information card for entry 1558632

Structure parameters

• Formula: C60 H92 N2 O4
• Calculated formula: C60 H92 N2 O4
• SMILES: n1ccc(cc1)c1ccncc1.OC(=O)CCCCCCCCC#CC#CCCCCCCCCCCCC.C(=O)(CCCCCCCCC#CC#CCCCCCCCCCCCC)O
• 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: 5.4415 ± 0.0002 Å
• b: 8.9535 ± 0.0004 Å
• c: 55.673 ± 0.003 Å
• α: 90°
• β: 90.8823 ± 0.001°
• γ: 90°
• Cell volume: 2712.1 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0562
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No