Information card for entry 7109009

Structure parameters

• Formula: C16 H18 O2 P2 Se4
• Calculated formula: C16 H18 O2 P2 Se4
• SMILES: [Se]1[P@@](=[Se])(OCCO[P@@]([Se]CC1)(=[Se])c1ccccc1)c1ccccc1.[Se]1[P@](=[Se])(OCCO[P@]([Se]CC1)(=[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: 26.37 ± 0.007 Å
• b: 7.177 ± 0.002 Å
• c: 22.019 ± 0.008 Å
• α: 90°
• β: 99.462 ± 0.008°
• γ: 90°
• Cell volume: 4111 ± 2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No