Information card for entry 7109008

Structure parameters

• Formula: C22 H22 O2 P2 Se4
• Calculated formula: C22 H22 O2 P2 Se4
• SMILES: [Se]1[P@@](=[Se])(OCCO[P@]([Se]Cc2c(C1)cccc2)(=[Se])c1ccccc1)c1ccccc1
• Title of publication: An efficient route for the synthesis of phosphorus-selenium macro-heterocycles
• Authors of publication: Guoxiong Hua; Alexandra M. Z. Slawin; Rebecca A. M. Randall; David B. Cordes; Luke Crawford; Michael Buhl; J. Derek Woollins
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 2619
• a: 9.139 ± 0.002 Å
• b: 9.953 ± 0.002 Å
• c: 26.516 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2411.9 ± 1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No