Information card for entry 1573197

Structure parameters

• Formula: C20 H12
• Calculated formula: C20 H12
• Title of publication: Structural transformations and stability of benzo[a]pyrene under high pressure.
• Authors of publication: Zhou, Wenju; Aslandukov, Andrey; Minchenkova, Anastasiia; Hanfland, Michael; Dubrovinsky, Leonid; Dubrovinskaia, Natalia
• Journal of publication: IUCrJ
• Year of publication: 2025
• Journal volume: 12
• Journal issue: 1
• a: 3.3501 ± 0.0001 Å
• b: 12.453 ± 0.002 Å
• c: 21.244 ± 0.005 Å
• α: 91.709 ± 0.018°
• β: 90.417 ± 0.008°
• γ: 95.599 ± 0.007°
• Cell volume: 881.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.41 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No