Information card for entry 1558630

Structure parameters

• Formula: C60 H104 N2 O4
• Calculated formula: C60 H104 N2 O4
• SMILES: [NH2+]1CCC(CC1)C1CC[NH2+]CC1.C(C(=O)[O-])CCCCCCCC#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: 5.577 ± 0.0004 Å
• b: 11.8339 ± 0.0008 Å
• c: 23.0041 ± 0.0015 Å
• α: 100.67 ± 0.002°
• β: 96.096 ± 0.002°
• γ: 103.007 ± 0.002°
• Cell volume: 1436.25 ± 0.17 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No