Information card for entry 8000307

Structure parameters

• Common name: Crambine
• Formula: C202 H315 N55 O64 S6
• Calculated formula: C202 H315 N55 O64 S6
• 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: 40.824 Å
• b: 18.498 Å
• c: 22.371 Å
• α: 90°
• β: 90.47°
• γ: 90°
• Cell volume: 16893.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.0776
• Goodness-of-fit parameter for all reflections: 2.7385
• Goodness-of-fit parameter for significantly intense reflections: 2.7385
• Diffraction radiation wavelength: 0.54 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No