Information card for entry 7051616

Structure parameters

• Formula: C7 H19 Cl3 N O2 P Se2
• Calculated formula: C7 H19 Cl3 N O2 P Se2
• SMILES: [NH4+].ClC(Cl)Cl.[Se-][P](=[Se])(OC(C)C)OC(C)C
• Title of publication: The chemistry of phosphorodiselenoates: structure, catalysis and formation of Se-esters
• Authors of publication: Sarkar, Bijay; Fang, Chiang-Shiang; You, Lee-Yan; Wang, Ju-Chun; Liu, C. W.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 3
• Pages of publication: 626
• a: 6.8693 ± 0.0005 Å
• b: 14.9715 ± 0.0012 Å
• c: 17.3393 ± 0.0015 Å
• α: 90°
• β: 100.082 ± 0.003°
• γ: 90°
• Cell volume: 1755.7 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• 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: 0.0538
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No