Information card for entry 2311694

Structure parameters

• Chemical name: Benzene:ethane co-crystal
• Formula: C20 H24
• Calculated formula: C20 H24
• SMILES: CC.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Accurate unrestrained DDM refinement of crystal structures from highly distorted and low-resolution powder diffraction data.
• Authors of publication: Solovyov, Leonid A.
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2016
• Journal volume: 72
• Journal issue: Pt 5
• Pages of publication: 738 - 743
• a: 15.9791 ± 0.00003 Å
• b: 15.9791 ± 0.00003 Å
• c: 5.58227 ± 0.00002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1234.37 ± 0.006 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 2
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.055
• Residual factor R(I) for significantly intense reflections: 0.03191
• Goodness-of-fit parameter for all reflections: 1.19353
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.826 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No