Information card for entry 2103597

Structure parameters

• Chemical name: 4-Chlorodiphenyl sulfone
• Formula: C12 H9 Cl O2 S
• Calculated formula: C12 H9 Cl O2 S
• SMILES: S(=O)(=O)(c1ccccc1)c1ccc(Cl)cc1
• Title of publication: Patterns of soft C—H···O hydrogen bonding in diaryl sulfones
• Authors of publication: Glidewell, Christopher; Harrison, William T. A.; Low, John N.; Sime, Jamie G.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: 190 - 200
• a: 13.239 ± 0.003 Å
• b: 7.4521 ± 0.0015 Å
• c: 11.737 ± 0.002 Å
• α: 90°
• β: 93.17 ± 0.03°
• γ: 90°
• Cell volume: 1156.2 ± 0.4 ų
• Cell temperature: 307 ± 2 K
• Ambient diffraction temperature: 307 ± 2 K
• Number of distinct elements: 5
• 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: 0.0532
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes