Information card for entry 7109010

Structure parameters

• Formula: C29 H28 O2 P2 Se4
• Calculated formula: C29 H28 O2 P2 Se4
• SMILES: [Se]1[P@@](=[Se])(OCCCO[P@@]([Se]Cc2c(c3c(C1)cccc3)cccc2)(=[Se])c1ccccc1)c1ccccc1.[Se]1[P@](=[Se])(OCCCO[P@]([Se]Cc2c(c3c(C1)cccc3)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: 11.234 ± 0.003 Å
• b: 11.774 ± 0.003 Å
• c: 12.298 ± 0.004 Å
• α: 101.435 ± 0.006°
• β: 106.641 ± 0.006°
• γ: 96.727 ± 0.004°
• Cell volume: 1501.2 ± 0.7 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: 0.0569
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No