Information card for entry 7226228

Structure parameters

• Chemical name: Hexachlorobenzene-pyrene adduct
• Formula: C22 H10 Cl6
• Calculated formula: C22 H10 Cl6
• 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: 7.367 ± 0.003 Å
• b: 8.555 ± 0.002 Å
• c: 15.803 ± 0.005 Å
• α: 94.02 ± 0.02°
• β: 102.77 ± 0.03°
• γ: 89.86 ± 0.03°
• Cell volume: 968.9 ± 0.6 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 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: 0.0901
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No