Information card for entry 7249351

Structure parameters

• Formula: C9 H9 N O2
• Calculated formula: C9 H9 N O2
• Title of publication: Enantiopure molecules form apparently racemic monolayers of chiral cyclic pentamers
• Authors of publication: Heiner, Benjamin R.; Handy, Kaitlyn; Devlin, Angela; Soucek, Jewel; Pittsford, Alexander M.; Turner, David; Petersen, Jacob; Oliver, Allen Grayson; Corcelli, Steven A.; Kandel, S. Alex
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2024
• a: 5.3771 ± 0.0002 Å
• b: 5.7567 ± 0.0002 Å
• c: 12.4675 ± 0.0005 Å
• α: 90°
• β: 101.824 ± 0.003°
• γ: 90°
• Cell volume: 377.73 ± 0.02 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No