Information card for entry 2206299

Structure parameters

• Chemical name: 1,2,3,4-Tetraphenylbutane-1,4-dione benzene solvate
• Formula: C34 H28 O2
• Calculated formula: C34 H28 O2
• SMILES: c1ccccc1.O=C([C@H]([C@H](C(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: 1,2,3,4-Tetraphenylbutane-1,4-dione benzene solvate and a brief analysis of the solvated organic structures in the Cambridge Structural Database
• Authors of publication: Amit Jhawar; Ilia A. Guzei; Vitaliy I. Timokhin; Robert West
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2291 - o2293
• a: 8.4629 ± 0.0013 Å
• b: 8.753 ± 0.0013 Å
• c: 9.5926 ± 0.0014 Å
• α: 110.489 ± 0.002°
• β: 94.886 ± 0.002°
• γ: 108.3 ± 0.002°
• Cell volume: 616.57 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes