Information card for entry 1548564

Structure parameters

• Formula: C17 H12 O
• Calculated formula: C17 H12 O
• SMILES: OCc1c2ccc3cccc4ccc(c2c34)cc1
• Title of publication: Attogram "Meth" Detection Enabled by Selective Organic Crystal Disaggregation via Directed Crystal Level Interactions.
• Authors of publication: Xu, Wei; Fu, Yanyan; Liu, Huan; He, Qingguo; Cao, Huimin; Cheng, Jiangong
• Journal of publication: Analytical chemistry
• Year of publication: 2018
• Journal volume: 90
• Journal issue: 2
• Pages of publication: 1402 - 1407
• a: 20.011 ± 0.002 Å
• b: 8.957 ± 0.001 Å
• c: 13.2256 ± 0.0014 Å
• α: 90°
• β: 92.118 ± 0.002°
• γ: 90°
• Cell volume: 2368.9 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1612
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1874
• Weighted residual factors for all reflections included in the refinement: 0.2684
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No