Information card for entry 7052371

Structure parameters

• Formula: C22 H12 O2 S2
• Calculated formula: C22 H12 O2 S2
• Title of publication: Experimental evidence for carbonyl?? electron cloud interactions
• Authors of publication: Gautrot, Julien E.; Hodge, Philip; Cupertino, Domenico; Helliwell, Madeleine
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 12
• Pages of publication: 1801
• a: 3.973 ± 0.003 Å
• b: 10.96 ± 0.007 Å
• c: 36.13 ± 0.02 Å
• α: 90°
• β: 91.289 ± 0.01°
• γ: 90°
• Cell volume: 1572.8 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No