Information card for entry 7212208

Structure parameters

• Formula: C19 H23 Cl2 O
• Calculated formula: C19 H20 Cl2 O
• SMILES: Clc1cc(C(=O)c2c(cc(cc2CC)CC)CC)ccc1Cl
• Title of publication: Low-temperature-induced reversible single-crystal-to-single-crystal phase transition of 3,4-dichloro-2′,4′,6′-triethylbenzophenone
• Authors of publication: Takahashi, Hiroki; Ito, Yoshikatsu
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 1628
• a: 10.861 ± 0.002 Å
• b: 17.249 ± 0.002 Å
• c: 18.531 ± 0.002 Å
• α: 90°
• β: 96.916 ± 0.004°
• γ: 90°
• Cell volume: 3446.4 ± 0.8 ų
• Cell temperature: 108.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.1868
• Weighted residual factors for all reflections included in the refinement: 0.5145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.262
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No