Information card for entry 8000318

Structure parameters

• Common name: Leu-enkephalin trihydrate
• Formula: C28 H43 N5 O10
• Calculated formula: C28 H43 N5 O10
• Title of publication: Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy.
• Authors of publication: Malaspina, Lorraine A.; Wieduwilt, Erna K.; Bergmann, Justin; Kleemiss, Florian; Meyer, Benjamin; Ruiz-López, Manuel F; Pal, Rumpa; Hupf, Emanuel; Beckmann, Jens; Piltz, Ross O.; Edwards, Alison J.; Grabowsky, Simon; Genoni, Alessandro
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2019
• Pages of publication: 6973 - 6982
• a: 10.851 ± 0.004 Å
• b: 13.095 ± 0.003 Å
• c: 21.192 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3011.3 ± 1.4 ų
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0337
• Goodness-of-fit parameter for all reflections: 1.0304
• Goodness-of-fit parameter for significantly intense reflections: 1.0304
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No