Information card for entry 1516187

Structure parameters

• Formula: C22 H22 O4
• Calculated formula: C22 H22 O4
• SMILES: O(C(=O)C12Cc3c(CC2(Cc2c(C1)cccc2)C(=O)OC)cccc3)C
• 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: 14.8162 ± 0.0012 Å
• b: 14.8987 ± 0.0012 Å
• c: 8.3482 ± 0.0007 Å
• α: 90°
• β: 90.134 ± 0.002°
• γ: 90°
• Cell volume: 1842.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1383
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No