Information card for entry 1516186

Structure parameters

• Formula: C22 H22 O4
• Calculated formula: C22 H22 O4
• SMILES: O=C(OC)C1Cc2c(C/C(=C/c3c(C1)cccc3)C(=O)OC)cccc2
• Title of publication: Combination vs. disproportionation in dialkyl biradicals. Selectivity reversal in a crystalline solid.
• Authors of publication: Choe, Tina; Khan, Saeed I.; Garcia-Garibay, Miguel A
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2006
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 449 - 451
• a: 25.049 ± 0.003 Å
• b: 11.3809 ± 0.0012 Å
• c: 14.7771 ± 0.0015 Å
• α: 90°
• β: 117.603 ± 0.002°
• γ: 90°
• Cell volume: 3733.2 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.0817
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No