Information card for entry 7053376

Structure parameters

• Formula: C18 H15 N2 P Se
• Calculated formula: C18 H15 N2 P Se
• SMILES: [Se]=P1(N(c2ccccc2)c2ccccc2N1)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: 9.108 ± 0.002 Å
• b: 9.656 ± 0.002 Å
• c: 10.017 ± 0.002 Å
• α: 103.676 ± 0.006°
• β: 107.108 ± 0.003°
• γ: 95.654 ± 0.004°
• Cell volume: 804.6 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No