Information card for entry 1558627

Structure parameters

• Formula: C31 H47 N O2
• Calculated formula: C31 H47 N 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: 5.4494 ± 0.0003 Å
• b: 8.9235 ± 0.0005 Å
• c: 57.441 ± 0.003 Å
• α: 90°
• β: 92.643 ± 0.002°
• γ: 90°
• Cell volume: 2790.3 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.1242
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No