Information card for entry 2017475

Structure parameters

• Chemical name: 2,3,4,5,6-pentamethylbenzophenone
• Formula: C18 H20 O
• Calculated formula: C18 H20 O
• SMILES: O=C(c1c(c(c(c(c1C)C)C)C)C)c1ccccc1
• Title of publication: Monitoring structural transformations in crystals. 13. On photocyclization in 2,3,4,5,6-pentamethylbenzophenone, 1,3-diphenylbutan-1-one and 2,4,6-triisopropyl-4'-methoxybenzophenone
• Authors of publication: Bakowicz, Julia; Turowska-Tyrk, Ilona
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o29 - o32
• a: 6.3784 ± 0.0015 Å
• b: 12.793 ± 0.002 Å
• c: 18.014 ± 0.005 Å
• α: 90°
• β: 97.28 ± 0.02°
• γ: 90°
• Cell volume: 1458.1 ± 0.6 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes