Information card for entry 2100607

Structure parameters

• Common name: pyrene
• Formula: C16 H10
• Calculated formula: C16 H10
• SMILES: c1cc2ccc3c4c2c(c1)ccc4ccc3
• Title of publication: Exploration of the high-pressure behaviour of polycyclic aromatic hydrocarbons: naphthalene, phenanthrene and pyrene
• Authors of publication: F. P. A. Fabbiani; D. R. Allan; S. Parsons; C. R. Pulham
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: 826 - 842
• a: 15.35 ± 0.09 Å
• b: 3.852 ± 0.003 Å
• c: 8.65 ± 0.07 Å
• α: 90°
• β: 103.3 ± 0.4°
• γ: 90°
• Cell volume: 498 ± 5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.2523
• Residual factor for significantly intense reflections: 0.1182
• Weighted residual factors for significantly intense reflections: 0.3024
• Weighted residual factors for all reflections included in the refinement: 0.4076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes