Information card for entry 2108951

Structure parameters

• Formula: C15 H12
• Calculated formula: C15 H12
• SMILES: c1cccc2cc3ccccc3c(c12)C
• Title of publication: The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene
• Authors of publication: Bakowicz, Julia; Turowska-Tyrk, Ilona
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 2
• a: 8.782 ± 0.006 Å
• b: 14.117 ± 0.0009 Å
• c: 7.9575 ± 0.0005 Å
• α: 90°
• β: 96.241 ± 0.018°
• γ: 90°
• Cell volume: 980.7 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Cell measurement pressure: 400000 kPa
• Ambient diffracton pressure: 400000 kPa
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1262
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes