Information card for entry 7053378

Structure parameters

• Formula: C12 H10 N P S Se
• Calculated formula: C12 H10 N P S Se
• SMILES: [Se]=P1(Sc2c(N1)cccc2)c1ccccc1
• Title of publication: Synthesis and X-ray structures of new phosphorus‒selenium heterocycles with an E‒P(Se)‒E′ (E, E′ = N, S, Se) linkage
• Authors of publication: Hua, Guoxiong; Fuller, Amy L.; Li, Yang; Slawin, Alexandra M. Z.; Woollins, J. Derek
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 8
• Pages of publication: 1565
• a: 5.3325 ± 0.0007 Å
• b: 21.151 ± 0.003 Å
• c: 10.6495 ± 0.0015 Å
• α: 90°
• β: 95.255 ± 0.005°
• γ: 90°
• Cell volume: 1196.1 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.0257
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No