Information card for entry 2224647

Structure parameters

• Chemical name: 4,10-Diallyloxy-1,2,3,6b,7,8,9,12b-octahydroperylene
• Formula: C26 H28 O2
• Calculated formula: C26 H28 O2
• SMILES: O(CC=C)c1ccc2c3c1CCC[C@H]3c1ccc(OCC=C)c3c1[C@@H]2CCC3
• Title of publication: 4,10-Diallyloxy-1,2,3,6b,7,8,9,12b-octahydroperylene
• Authors of publication: Smith, Terrill D.; Mahindaratne, Mathew P. D.; Penick, Mark A.; Negrete, George R.; Daniels, Lee M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o96
• a: 4.5883 ± 0.0001 Å
• b: 14.9171 ± 0.0003 Å
• c: 13.9203 ± 0.0003 Å
• α: 90°
• β: 95.153 ± 0.001°
• γ: 90°
• Cell volume: 948.91 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.26
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes