Information card for entry 2108148

Structure parameters

• Formula: C16 H10 O2
• Calculated formula: C16 H10 O2
• SMILES: C12=CC3=CC=CC=C(C=C(C=CC=C1)C2=O)C3=O
• Title of publication: Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling
• Authors of publication: Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• Pages of publication: 584 - 597
• a: 8.5652 ± 0.0005 Å
• b: 11.4704 ± 0.0016 Å
• c: 8.5109 ± 0.0012 Å
• α: 90°
• β: 92.95 ± 0.008°
• γ: 90°
• Cell volume: 835.06 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Ambient diffracton pressure: 9500000 kPa
• 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: 0.0883
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.31 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No