Information card for entry 4316308

Structure parameters

• Formula: C56 H43 Br3 O2 P2 S2
• Calculated formula: C56 H43 Br3 O2 P2 S2
• SMILES: Br[Br-]Br.S(c1ccccc1)c1cccc2cccc(c12)P(c1ccccc1)(c1ccccc1)=O.[OH+]=P(c1cccc2cccc(Sc3ccccc3)c12)(c1ccccc1)c1ccccc1
• Title of publication: Hypervalent Adducts of Chalcogen-Containing peri-Substituted Naphthalenes; Reactions of Sulfur, Selenium, and Tellurium with Dihalogens
• Authors of publication: Fergus R. Knight; Amy L. Fuller; Michael Bühl; Alexandra M. Z. Slawin; J. Derek Woollins
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 7577 - 7596
• a: 9.1606 ± 0.0013 Å
• b: 11.537 ± 0.003 Å
• c: 12.606 ± 0.004 Å
• α: 83.21 ± 0.05°
• β: 71.33 ± 0.04°
• γ: 66.89 ± 0.04°
• Cell volume: 1160.8 ± 0.7 ų
• Cell temperature: 125.1 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.241
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No