Information card for entry 2108394

Structure parameters

• Formula: C17 H10 O
• Calculated formula: C17 H10 O
• SMILES: c1(c2ccc3cccc4ccc(cc1)c2c34)C=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: 6.92715 ± 0.00015 Å
• b: 8.3336 ± 0.0002 Å
• c: 10.4706 ± 0.0002 Å
• α: 109.898 ± 0.002°
• β: 98.979 ± 0.0019°
• γ: 100.773 ± 0.002°
• Cell volume: 542.32 ± 0.02 ų
• Cell temperature: 278.55 ± 0.1 K
• Ambient diffraction temperature: 278.55 ± 0.1 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: 0.0748
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.1793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes