Information card for entry 2017697

Structure parameters

• Common name: POPOP . 2dioxane
• Chemical name: 5,5'-diphenyl-2,2'-(<i>p</i>-phenylene)di-1,3-oxazole dioxane disolvate
• Formula: C32 H32 N2 O6
• Calculated formula: C32 H32 N2 O6
• SMILES: O1CCOCC1.O1CCOCC1.c1ccc(cc1)c1cnc(o1)c1ccc(cc1)c1ncc(o1)c1ccccc1
• Title of publication: Influence of 1,4-dioxane solvent inclusion on the crystal structure of 5,5'-diphenyl-2,2'-(<i>p</i>-phenylene)di-1,3-oxazole (POPOP)
• Authors of publication: Schindler, Diana; Felsmann, Marika; Weber, Edwin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o361 - o363
• a: 12.2424 ± 0.0006 Å
• b: 5.9115 ± 0.0003 Å
• c: 18.5046 ± 0.0009 Å
• α: 90°
• β: 97.977 ± 0.003°
• γ: 90°
• Cell volume: 1326.24 ± 0.11 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0447
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes