Information card for entry 1554009

Structure parameters

• Formula: C9 H8 O3
• Calculated formula: C9 H8 O3
• Title of publication: Experimental and Theoretical Electron Density Determination for Two Norbornene Derivatives: Topological Analysis Provides Insights on Reactivity.
• Authors of publication: Gianopoulos, Christopher G.; Zarychta, Bartosz; Cenedese, Simone; Zhurov, Vladimir V.; Pinkerton, A. Alan
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2016
• Journal volume: 120
• Journal issue: 23
• Pages of publication: 4059 - 4070
• a: 5.8715 ± 0.0001 Å
• b: 9.4021 ± 0.0002 Å
• c: 13.3312 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 735.94 ± 0.02 ų
• Cell temperature: 20 ± 0.1 K
• Ambient diffraction temperature: 20 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.013
• Residual factor for significantly intense reflections: 0.012
• Weighted residual factors for all reflections included in the refinement: 0.006
• RFsqd: 0.011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No