Information card for entry 2108398

Structure parameters

• Formula: C17 H10 O
• Calculated formula: C17 H10 O
• SMILES: c12c3c(ccc4c3c(cc1)ccc4)ccc2C=O
• Title of publication: Structure and piezochromism of pyrene-1-carbaldehyde at high pressure
• Authors of publication: Tchoń, Daniel; Makal, Anna
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• a: 6.6007 ± 0.0014 Å
• b: 8.1331 ± 0.0019 Å
• c: 10.232 ± 0.003 Å
• α: 109.52 ± 0.03°
• β: 99.88 ± 0.03°
• γ: 100.617 ± 0.018°
• Cell volume: 492.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2872
• Residual factor for significantly intense reflections: 0.2242
• Weighted residual factors for significantly intense reflections: 0.4548
• Weighted residual factors for all reflections included in the refinement: 0.5024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.4859 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes