Information card for entry 1558628

Structure parameters

• Formula: C30 H46 N2 O2
• Calculated formula: C30 H46 N2 O2
• 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: 5.3544 ± 0.0003 Å
• b: 6.8239 ± 0.0004 Å
• c: 39.92 ± 0.002 Å
• α: 87.742 ± 0.004°
• β: 88.869 ± 0.004°
• γ: 75.291 ± 0.004°
• Cell volume: 1409.62 ± 0.14 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: 0.1569
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No