Information card for entry 4107366

Structure parameters

• Formula: C9 H8 O2
• Calculated formula: C9 H8 O2
• Title of publication: Transient States in [2 + 2] Photodimerization of Cinnamic Acid: Correlation of Solid-State NMR and X-ray Analysis
• Authors of publication: Mujeeb Khan; Gunther Brunklaus; Volker Enkelmann; Hans-Wolfgang Spiess
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 1741 - 1748
• a: 5.6455 ± 0.0004 Å
• b: 18.4798 ± 0.0006 Å
• c: 7.6562 ± 0.0005 Å
• α: 90°
• β: 106.3 ± 0.0014°
• γ: 90°
• Cell volume: 766.65 ± 0.08 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2317
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No