Information card for entry 4087762

Structure parameters

• Formula: C13 H15 P S2
• Calculated formula: C13 H15 P S2
• SMILES: [P@]12(=S)c3c(S[C@@H]2CC(=C(C1)C)C)cccc3.[P@@]12(=S)c3c(S[C@H]2CC(=C(C1)C)C)cccc3
• Title of publication: Stability and Reactivity of 1,3-Benzothiaphosphole: Metalation and Diels‒Alder Chemistry
• Authors of publication: Worch, Joshua C.; Hellemann, Erich; Pros, Gabrielle; Gayathri, Chakicherla; Pintauer, Tomislav; Gil, Roberto R.; Noonan, Kevin J. T.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 22
• Pages of publication: 5366
• a: 8.7462 ± 0.0018 Å
• b: 14.667 ± 0.003 Å
• c: 10.868 ± 0.002 Å
• α: 90°
• β: 110.551 ± 0.003°
• γ: 90°
• Cell volume: 1305.4 ± 0.4 ų
• Cell temperature: 149 ± 2 K
• Ambient diffraction temperature: 149 ± 2 K
• Number of distinct elements: 4
• 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: 0.0453
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No