Information card for entry 7226229

Structure parameters

• Chemical name: Hexachlorobenzene-triphenylente adduct
• Formula: C24 H12 Cl6
• Calculated formula: C24 H12 Cl6
• SMILES: c1cccc2c3ccccc3c3ccccc3c12.c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl
• Title of publication: Theoretical study of intermolecular interactions in crystalline arene-perhaloarene adducts in terms of the electron density
• Authors of publication: Landeros-Rivera, Bruno; Moreno-Esparza, Rafael; Hernández-Trujillo, Jesús
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 17.2096 ± 0.0003 Å
• b: 7.2895 ± 0.0001 Å
• c: 18.0874 ± 0.0003 Å
• α: 90°
• β: 116.651 ± 0.002°
• γ: 90°
• Cell volume: 2027.98 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0304
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No