Information card for entry 1516185

Structure parameters

• Formula: C23 H22 O5
• Calculated formula: C23 H22 O5
• SMILES: O=C1C2(Cc3c(CC1(Cc1c(C2)cccc1)C(=O)OC)cccc3)C(=O)OC
• 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: 12.4283 ± 0.0009 Å
• b: 12.4686 ± 0.0008 Å
• c: 12.8462 ± 0.0009 Å
• α: 85.951 ± 0.002°
• β: 88.997 ± 0.001°
• γ: 78.875 ± 0.001°
• Cell volume: 1948.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No