Information card for entry 4102294

Structure parameters

• Formula: C12 H10 S2
• Calculated formula: C12 H10 S2
• SMILES: S(Sc1ccccc1)c1ccccc1
• Title of publication: Automated Chemical Crystallography
• Authors of publication: Amy L. Fuller; Lindesay A. S. Scott-Hayward; Yang Li; Michael Bühl; Alexandra M. Z. Slawin; J. Derek Woollins
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 5799 - 5802
• a: 5.5401 ± 0.0011 Å
• b: 8.0864 ± 0.0018 Å
• c: 23.478 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1051.8 ± 0.4 ų
• Cell temperature: 125.1 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No