Information card for entry 1564385

Structure parameters

• Formula: C41 H49 N5 O3 Zn
• Calculated formula: C41 H49 N5 O3 Zn
• Title of publication: β-Trioxopyrrocorphins: Pyrrocorphins of graded aromaticity
• Authors of publication: Chaudhri, Nivedita; Guberman-Pfeffer, Matthew J.; Li, Ruoshi; Zeller, Matthias; Brückner, Christian
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 12.0722 ± 0.0006 Å
• b: 18.1055 ± 0.0009 Å
• c: 19.2232 ± 0.001 Å
• α: 67.041 ± 0.002°
• β: 88.923 ± 0.002°
• γ: 78.976 ± 0.002°
• Cell volume: 3790.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No