Information card for entry 7224288

Structure parameters

• Chemical name: 9,10-Diphenylanthracene 1,1,2,2-tetrachloroethane solvate
• Formula: C30 H22 Cl8
• Calculated formula: C30 H22 Cl8
• SMILES: c1cccc2c1c(c1ccccc1c2c1ccccc1)c1ccccc1.ClC(Cl)C(Cl)Cl.ClC(Cl)C(Cl)Cl
• Title of publication: X-ray diffraction and computational studies of the pressure-dependent tetrachloroethane solvation of diphenylanthracene
• Authors of publication: Fabbiani, Francesca P. A.; Bergantin, Stefano; Gavezzotti, Angelo; Rizzato, Silvia; Moret, Massimo
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 12
• Pages of publication: 2173
• a: 8.7874 ± 0.0003 Å
• b: 12.0308 ± 0.0007 Å
• c: 13.8215 ± 0.0008 Å
• α: 90°
• β: 104.964 ± 0.003°
• γ: 90°
• Cell volume: 1411.65 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0738
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No