Information card for entry 2005094

Structure parameters

• Chemical name: 1,2,3,4-tetrahydro-1,4-disulfinylphenanthrene
• Formula: C12 H10 O2 S2
• Calculated formula: C12 H10 O2 S2
• SMILES: S1(CCS(c2c1ccc1ccccc21)=O)=O
• Title of publication: 2,3-Dihydro-1,4-dithiaphenanthrene 1,4-Dioxide
• Authors of publication: Martinez-Alcazar, M. P.; Fonseca, I.; Cano, F. H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1787 - 1789
• a: 9.391 ± 0.002 Å
• b: 11.14 ± 0.002 Å
• c: 20.373 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2131.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections: 0.1058
• Weighted residual factors for significantly intense reflections: 0.0917
• Goodness-of-fit parameter for all reflections: 0.883
• Goodness-of-fit parameter for significantly intense reflections: 1.023
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No